Enthalpies Of Formation Research Articles

Computational insight into the crystal structures of cubane and azacubanes.

Using quantum chemistry and atom-atom potential methods, the molecular and crystal structures of cubane 1 and all types of unsubstituted azacubanes 2-22 were calculated. Alternative possible polymorphs of cubane 1 have been proposed. The thermochemical properties of azacubanes in the gas and solid phases were assessed. Thermodynamic aspects of stability are considered, and a significant decrease in stability is revealed upon transition from cubane 1 to octaazacubane 22. It has been shown that the density and energetic properties of azacubanes depend nonlinearly on the number of nitrogen atoms in the structure and the density of octaazacubane 22 at room temperature is 1.546gcm-3, which is significantly lower than the previously given estimate. In this work, DFT calculations were conducted through the software Gaussian 09 using B3LYP functional with basis set aug-cc-PVDZ and the Grimme dispersion correction D2. For crystal structure optimization, the atom-atom potential methods with PMC (packing of molecules in crystal) program were used. Charges for molecular electrostatic potential were fitted by FitMEP, and enthalpies of formation in gas phase were assessed by G3B3.

Comprehensive DFT investigation of X2MgSe4 (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Herein, a computational technique known as full potential linearized augmented plane wave (FP-LAPW) is applied for the analysis of magnetic, structural, optical, electronic, and thermoelectric features of X2MgSe4 (X= Dy, Tm) spinels within the density functional theory (DFT). Structural and thermodynamic stabilities are confirmed through the computation of tolerance factor (0.77) and formation enthalpies (-ve) for both spinels. Dy2MgSe4 behaves as a semiconductor with a 1.5 eV direct bandgap (Eg) in the majority spin state but as a metal in the minority spin state, resulting in its half-metallic ferromagnetic (HMF) nature. While Tm2MgSe4 demonstrated a semi-conducting nature in both spin up/down channels, with Eg of 1.41/1.34 eV, respectively. Absorption spectrum displays linear trend with peaks appearing at 6.10 eV for Dy2MgSe4 and 6.46 eV for Tm2MgSe4. Since peaks are appeared in the Ultraviolet (UV) region making them suitable materials for various optoelectronic application, including optical memory devices, sensors and optical filters. The calculated ZT values are 0.77 (at 800 K) and 0.766 (at 300 K), for Dy2MgSe4 and Tm2MgSe4, correspondingly. Overall, the study of X2MgSe4 (X = Dy, Tm) has shown a great potential for their potential usage in energy harvesting and spintronic applications.

Modulating Lattice Oxygen Activity of Iron-Based Triple-Conducting Nanoheterostructure Air Electrode via Sc-Substitution Strategy for Protonic Ceramic Cells.

Iron-based perovskite air electrodes for protonic ceramic cells (PCCs) offer broad application prospects owing to their reasonable thermomechanical compatibility and steam tolerance. However, their insufficient electrocatalytic activity has considerably limited further development. Herein, oxygen-vacancy-rich BaFe0.6 Ce0.2 Sc0.2 O3-δ (BFCS) perovskite is rationally designed by a facile Sc-substitution strategy for BaFe0.6 Ce0.4 O3-δ (BFC) as efficient and stable air electrode for PCCs. The BFCS electrode with an optimized Fe 3d-eg orbital occupancy and more oxygen vacancies exhibits a polarization resistance of ≈ 0.175Ωcm2 at 600°C, ≈ 1/3 of the BFC electrode (≈0.64Ωcm2 ). Simultaneously, BFCS shows favorable proton uptake with a low proton defect formation enthalpy (- 81kJmol-1 ). By combining soft X-ray absorption spectroscopy and electrical conductivity relaxation studies, it is revealed that the enhancement of Fe4+ -O2- interactions in BFCS promotes the activation and mobility of lattice oxygen, triggering the activity of BFCS in both oxygen reduction and evolution reactions (ORR/OER). The single cell achieves encouraging output performance in both fuel cell (1.55 Wcm-2 ) and electrolysis cell (-2.96Acm-2 at 1.3V) modes at 700°C. These results highlight the importance of activating lattice oxygen in air electrodes of PCCs.

First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

AbstractIn this manuscript, structural, electronic, magnetic, and thermoelectric aspects of AFeO3 (A = Ca, Sr, Ba) have been calculated by means of the Full‐Potential Linearized Augmented Plane Wave Method (FP‐LAPW) using spin‐polarized Density Functional Theory (DFT). The calculated structural parameters have been found to be in good resemblance with previously available work. Enthalpy of formation and cohesive energy along with tolerance factor confirms structural stability. Electronic properties by Trans Blaha modified Becke–Johnson potential (TB‐mBJ) suggest metallic behavior in the spin‐up channel and semi‐conducting behavior in the spin‐down channel that supports half‐metallic behavior with mixed covalent and ionic bonding. Density of States (DOS) analysis confirms the major contribution of Fe‐3d‐states in the conduction band and O‐2p states in the valence band. The half‐metallic nature is further confirmed by the integer value of the total magnetic moment. The real and imaginary parts of dielectric functions, optical conductivities, absorption coefficients, reflectivity, and energy loss function have been calculated to evaluate suitability for optical applications. Thermoelectric properties with temperature range 300–900 K against chemical potential including figure of merit, Seebeck coefficient, thermal conductivities, and power factor, were examined using BoltzTraP code. Findings suggest that AFeO3 (A = Ca, Sr, Ba) compounds suitable for spintronic, thermoelectric as well as energy harvesting applications.

Exploring the Valence Diversity of Uranium by Flux Growth of Uranium Silicate under Inert Atmosphere.

The attributes of good solubility and the redox-neutral nature of molten salt fluxes enable them to be useful for the synthesis of novel crystalline actinide compounds. In this work, a flux growth method under an inert atmosphere is proposed to explore the valence diversity of uranium, and a series of five uranium silicate structures, [K3Cl][(UVIO2)(Si4O10)] (1), Cs3[(UVO2)(Si4O10)] (2), K2[UIV(Si2O7)] (3), K8[(UVIO2)(UVO2)2(Si8O22)] (4), and Cs6[UIV(UVO)2(Si12O32)] (5), were synthesized using different metal halide salt and feeding U/Si ratios. Crystal structure analysis reveals that the utilization of argon atmosphere that helps to avoid possible oxidation of low-valence uranium generates a variety of oxidation states of uranium including U(VI), U(V), U(IV), mixed-valence U(V) and U(VI), and mixed-valence U(IV) and U(V). Characterization of physicochemical properties of representative compounds shows that all these uranium silicate compounds have bandgaps among the range of 2.0-3.4 eV, and mixed-valence uranium silicate compounds have relatively narrower bandgaps. Density functional theory calculations on formation enthalpies, lattice energies, and bandgaps of all five compounds were also performed to provide more structural information about these uranium silicates. This work enriches the library of variable-valence uranium silicate compounds and provides a feasible way to produce novel actinide compounds with intriguing properties through the flux growth method that might show potential application in relevant fields such as storage media for nuclear waste.

Exploring the structural, phonon dynamical, mechanical and thermodynamic properties of TM2AlC(TM=Ti, Zr and Hf) carbides

Although TM2AlC is a promising high-temperature material, the relationship between the mechanical and thermodynamic properties of TM2AlC is unknown. In particular, the structural, mechanical and thermodynamic properties of Hf2AlC carbide are also unknown. To solve these problems, we apply the first-principles method to study the structural, mechanical and thermodynamic properties of TM2AlC phases. Three transition metals (TM = Ti, Zr and Hf) are considered. The calculated result shows that the hexagonal Hf2AlC carbide is firstly predicted based on the formation enthalpy and phonon dispersion. In particular, it is found that the calculated shear modulus, Young's modulus and Vickers hardness of Ti2AlC are higher than that of the Zr2AlC and Hf2AlC. However, the calculated bulk modulus of Hf2AlC is bigger than that of the bulk modulus of Ti2AlC and Zr2AlC. Naturally, the high elastic modulus of TM2AlC carbide is related to the TM-C covalent bond in TM-C layered structure. In addition, it is found that the calculated melting point and Debye temperature of Ti2AlC are bigger than that of the Zr2AlC and Hf2AlC. Therefore, we believe that the Ti2AlC not only has high mechanical properties, but also has excellent thermodynamic properties, which is potentially used in various high-temperature industries.

Calculations of the mechanical, optoelectronic, and magnetic properties of FrGeX3 (X = Cl, Br, I) under hydrostatic pressures based on first-principles theories

Using first-principles calculations based on density functional theory, this work investigated the mechanical, magnetic, elastic, electrical, and optical characteristics of the halide-based perovskite FrGeX3 (X = Cl, Br, I) at different hydrostatic pressures ranging from 0 to 9 GPa. It was determined that the compound FrGeX3 (X = Cl, Br, I) is stable and ductile in nature by calculating its thermodynamic and mechanical stability using the parameters of its formation enthalpy and elastic constant. When no hydrostatic pressure is applied, the band computations reveal that FrGeCl3, FrGeBr3, and FrGeI3 all remain in the semiconductor region with bandgaps of 1.14, 0.8, and 0.645 eV, respectively. The study examined how increasing induced pressure affects the bandgap and density of states of the structure for all three halides. The bandgap of FrGeCl3, FrGeBr3, and FrGeI3 fell to 0 eV at 9, 6, and 5 GPa, respectively. In addition, the optical absorption, reflectivity, refractive index, and imaginary and real components of dielectric functions were all studied in detail for cubic perovskites FrGeX3 (X = Cl, Br, I) under varying hydrostatic pressures, from 0 to 9 GPa. Due to increased pressure, the compound transitioned into a conductor and improved its absorption capabilities for all compounds within the 8–14 eV range, making it suitable for use in the UV spectrum. Cl has the largest absorption among all compounds, whereas I displays the lowest. Reflectivity ranges from around 14% to 18% for all compounds and increases w%ith pressure. The actual component of the refractive index ranges from around 2.25 to 2.7 at 0 eV and increases with pressure. Chlorine has a low refractive index, whereas iodine demonstrates the greatest. The highest fluctuation is shown for Br. The dielectric characteristics vary from around 5 to 7.5 F/m. Chlorine (Cl) has the least charge storage capacity, while iodine (I) demonstrates the most, of which both increase with pressure in all compounds. Structure FrGeX3 (X = Cl, Br, I) is hardened and made more ductile by applying hydrostatic pressure, as seen by the increasing bulk, Young’s, and shear modulus values, as well as the elastic constants (C11 and C12). While the electrons were in a co-linear position, the magnetic property was also studied by optimizing the band structure and density of states. The diamagnetic property of the combination FrGeX3 (where X = Cl, Br, I) remained unchanged even when subjected to increased pressure. According to the findings, this perovskite material has remarkable absorption properties, which point to a change in its behavior from semiconductor to metal. Their potential uses in solar cells, UV absorbers, and optoelectronic devices are highlighted by these computational results.

Conformer-Specific Photoelectron Spectroscopy of Carbonic Acid: H2CO3.

Carbonic acid (H2CO3) is a fundamental species in biological, ecological, and astronomical systems. However, its spectroscopic characterization is incomplete because of its reactive nature. The photoionization (PI) and the photoion mass-selected threshold photoelectron (ms-TPE) spectra of H2CO3 were obtained by utilizing vacuum ultraviolet (VUV) synchrotron radiation and double imaging photoelectron photoion coincidence spectroscopy. Two carbonic acid conformers, namely, cis-cis and cis-trans, were identified. Experimental adiabatic ionization energies (AIEs) of cis-cis and cis-trans H2CO3 were determined to be 11.27 ± 0.02 and 11.18 ± 0.03 eV, and the cation enthalpies of formation could be derived as ΔfH°0K = 485 ± 2 and 482 ± 3 kJ mol-1, respectively. The cis-cis conformer shows intense peaks in the ms-TPES that are assigned to the C=O/C-OH stretching mode, while the cis-trans conformer exhibits a long progression to which two C=O/C-OH stretching modes contribute. The TPE spectra allow for the sensitive and conformer-selective detection of carbonic acid in terrestrial experiments to better understand astrochemical reactions.

First principles insights into Cs2XAgCl6 (X= Sc, Y) compounds for energy harvesting applications

Herein, the investigation is presented to analyze the structural, electronic, optical, and thermoelectric features of Cs2XAgCl6 (X= Sc, Y) by applying the first principles approach. The confirmation of the stable structure of both compounds is reinforced by the negative values of formation enthalpies. The electronic band gaps (Eg) of 3.78/4.86 eV are computed for Cs2ScAgCl6 /Cs2YAgCl6 through Tran-Blaha modified Becke-Johnson (TBmBJ) potential, correspondingly. The tolerance factor(τ) is found as 0.9 for Cs2ScAgCl6 and 1.0 for Cs2YAgCl6 which confirmed the stable cubic nature of both compounds. Optical factors like dielectric-function ε(ω), absorption coefficient α(ω), and others related parameters are analyzed within 0 to 10 eV of energy span. Both compounds demonstrated high absorption in the ultraviolet region, rendering them as well-suited materials for photovoltaic applications. The calculated values of refractive index for Cs2ScAgCl6 and Cs2YAgCl6 indicated super-luminescent characteristics in the ultraviolet region. For thermoelectric (TE) features, electrical conductivity (σ/τ), figure of merit (ZT), power factor (PF), thermal conductivity (k/τ), and Seebeck coefficient (S) are calculated using the BoltzTraP code. According to the findings, both materials are advocated as promising candidates for thermoelectric and optoelectronic applications.

Investigation of thermochemical features of L-alanyl-glycine and β-alanyl-L-histidine (L-carnosine)

Thermal analysis of two dipeptides having alanine (Ala) as first term, using combustion calorimetry method and simultaneous TG-DSC measurements, have been carried out. The enthalpies of combustion and formation, the TG-DSC quantities related to the decomposition processes of these compounds, were compared with those of the free –α-amino acids contained in the dipeptides.Information about the stability and the influence of the components on the decomposition processes of the dipeptides was obtained.

Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part V

Group Contribution (GC) methods to predict thermochemical properties are eminently important in chemical process design. Following our earlier work in which a Group Contribution (GC) model was presented to account for the gas-phase heat of formation of organic molecules which, for the first time, revealed chemical accuracy (1 kcal/mol or 4 kJ/mol), we here present Group Contribution parameters for a range of additional series of molecules allowing the application to a wider range of molecules whilst, mostly, retaining chemical accuracy. The new classes of molecules include amines, alkylesters, and various substituted benzenes, including t-butyl-benzenes, phenols, methoxybenzenes, anilines, benzaldehydes, and acetophenones, and finally furans and indoles/indolines. As in our previous works on this theme, again the critical selection of experimental data was crucial. Not meeting the criterion for chemical accuracy occurred when steric interactions such as nearest neighbour substituents on a benzene ring were present, something which does not fit with the characteristics of the Group Contribution method. We also report some cases for which the experimental value does not seem correct, but where both the G4 and GC model values agree well. In general, in line with accounts in the literature, the G4 method performs really well. Contrary to other related works, we have applied conformational averaging to obtain a slightly more realistic G4 result. Although the difference is generally only a few kJ/mol, this may still be relevant when attempting the development of a model with chemical accuracy, e.g., 4.2 kJ/mol.

The influence of Mn content on Fe2B properties and its impact at the [formula omitted] /Fe2B interface

Fe–B alloy is widely used in the field of wear resistance, and the collaborative performance of their precipitated phases and the matrix is of significant interest. This study utilizes first-principles calculations to investigate the influence of Mn on the thermodynamic and mechanical properties of the Fe2B precipitated phase within Fe–B alloys, as well as the role of Mn in regulating the interface between the matrix αz-Fe16C2 and the Fe2B precipitated phase. The computational results reveal that the formation enthalpy remains negative at varying Mn concentrations. The Poisson's ratio of Fe2B is measured at 0.2245. However, under Mn doping, the Poisson's ratio varies with Mn content, with Fe3Mn5B4 exhibiting the highest Poisson's ratio, reaching 0.3157, representing a remarkable 40.62% increase. Interface performance calculations indicate that the interface energy of αz-Fe16C2/Fe2B is 0.4172 eV/Å2, with an adhesive energy of −0.1984 eV/Å2. Upon Mn doping at the interface, the doped interface energy decreases to −3.5393 eV/Å2, and the doped adhesive energy increases to 1.6975 eV/Å2, significantly enhancing interface binding. In conclusion, Mn has the capacity to improve the ductility of Fe2B and enhance the interface binding between the matrix and the precipitates, consequently increasing the wear resistance of Fe–B alloys.

Green, solventless debromination of C70Br10 to C70 with CsI

A smooth, solventless and solid state debromination of C70Br10 can be achieved in a CsI matrix with the restoration of the pristine C70 in quantitative yields. Such debromination reaction was studied with FT-IR spectroscopy and its kinetics was fitted by a pseudofirst order law, with a rate constant in the range of 3.6-5.2 x 10−5 s−1. The thermal properties of the compound C70Br10 were studied with TGA and DSC analysis focusing on the thermal decomposition processes. From the DSC data both the activation energy for the thermal decomposition of C70Br10 as well as its enthalpy of formation were determined. Some considerations on the relative weakness of C-Br bonds in brominated fullerenes compounds were made. Accordingly, the debromination mechanism is discussed in terms of unimolecular elimination reaction (E1) in a concerted mechanism which leads to the restoration of the pristine C70 fullerene.

Thermodynamics of complex formation of silver(I) with substituted pyridines and cyclic amines in non-aqueous solvents

The understanding of the thermodynamic stability and speciation of metal complexes in solution requires access to their enthalpy and entropy of formation. In this work, we specifically focus our investigation on the complexation process of silver(I) ion in acetonitrile (AN) with substituted mono pyridines and cyclic monoamines. The aim of this study is to provide reliable thermodynamic data to obtain insights on metal complex formation, focusing on ligands donor properties and solvation effects. Carefully designed potentiometric and calorimetric experiments allowed to define the species present at different ligand/metal ratios and to obtain the complex formation constants and enthalpies. In general, the enthalpy terms associated with the complex formation are highly exothermic, while the entropy values are always unfavorable. The formation constants of AgLj species for the ligands investigated in AN are compared with those previously obtained in dimethyl sulfoxide (DMSO) and water. The trends in stability constants and enthalpy values are discussed in relation to the pKa data available in the different solvents. Higher pKa values correspond to greater ligand basicity and result in more stable and more enthalpy stabilized complexes.

Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga-Br).

The correlation consistent basis sets (cc-pVnZ with n = D, T, Q, 5) for the Ga-Br elements have been redesigned, tuning the sets for use for density functional approximations. Steps to redesign these basis sets for an improved correlation energy recovery and efficiency include truncation of higher angular momentum functions, recontraction of basis set coefficients, and reoptimization of basis set exponents. These redesigned basis sets are compared with conventional cc-pVnZ basis sets and other basis sets, which are, in principle, designed to achieve systematic improvement with respect to increasing basis set size. The convergence of atomic energies, bond lengths, bond dissociation energies, and enthalpies of formation to the Kohn-Sham limit is improved relative to other basis sets where convergence to the Kohn-Sham limit is typically not observed.

Thermodynamics of Reversible Hydrogen Storage: Are Methoxy‐Substituted Aromatics better through Oxygen Functionality?

AbstractAn attractive option for the storage of hydrogen is the reversible hydrogenation of an aromatic substance, a so‐called liquid organic hydrogen carrier. For hydrogen release, it is desirable to find substances with low enthalpies of reaction for dehydrogenation. It has been demonstrated that substitution, e.g., with methyl groups, on the ring can have a positive effect in this regard. In this study, thermochemical properties of methoxy‐substituted pyridines and quinolines and their respective hydrogenated counterparts have been analyzed from a thermodynamic point of view. Combustion calorimetry has been utilized to measure the enthalpy of formation and the transpiration method for determining the vapor pressure. Additionally, high‐level quantum‐chemical approaches have been applied to obtain caloric data in the gas phase, which provide a basis for comparison and evaluation of the experimental data. The results reveal two main effects of methoxy substitution. First, oxygenated substituents like methoxy groups have stronger effect on the Gibbs energy of reaction and thus the temperature needed thermodynamically for hydrogen release than methyl groups. Second, the effect is highly depending on the position of the substitution on the ring. Particularly methoxy groups close to a N heteroatom can have a significant positive effect, which might enable hydrogen release at equilibrium temperatures more than 50 K lower than for their unsubstituted analogue.

First-principles study on electronic, mechanical, and optical properties of pressure-induced vanadium-based perovskite KVO3

Vanadium-based compounds exhibit a variety of excellent characteristics due to their variable oxidation states. In this study, Density Functional Theory (DFT) is performed to investigate the structural, electronic, mechanical, and optical properties of KVO3 under high pressure. The thermodynamical and mechanical stabilities under high pressure are probed by the negative value of formation enthalpy and Born-mechanical stability criteria, respectively. KVO3 displays a nearly metallic nature in both pressurized and unpressurized systems owing to its remarkably narrow band gap. Furthermore, a positive pressure coefficient of the band gap is revealed from electronic properties. A lower effective mass value for charge carriers indicates KVO3's suitability for optoelectronic applications. The mechanical properties indicate that increasing pressure results in a slight increase in elastic constants, elastic moduli, hardness, and machinability index. Additionally, it has been disclosed that it is capable of enduring localized plastic deformation and fracturing under intense pressure in a prospective application. The calculations of the complex dielectric function, absorption, reflectivity, conductivity, refractive index, and loss function for KVO3 with and without pressure reveal a substantial behavior change. The absorption edge exhibits a significant blue shift with the applied pressure. The high peaks in the UV region suggest that it can be used in UV detectors and anti-reflection coatings. The refractive index shows promising application in waveguides.

Dual-Protection Inorganic-Protein Coating on Mg-Based Biomaterials through Tooth-Enamel-Inspired Biomineralization.

Biocompatible magnesium alloys represent revolutionary implantable materials in dentistry and orthopedics but face challenges due to rapid biocorrosion, necessitating protective coatings to mitigate dysfunction. Directly integrating durable protective coatings onto Mg surfaces is challenging because of intrinsic low coating compactness. Herein, inspired by tooth enamel, a novel highly compact dual-protection inorganic-protein (inorganicPro) coating is in situ constructed on Mg surfaces through bovine serum albumin (BSA) protein-boosted reaction between sodium fluoride (NaF) and Mg substrates. The association of Mg ions and BSA establishes a local hydrophobic domain that lowers the formation enthalpy of NaMgF3 nanoparticles. This process generates finer nanoparticles that function as "bricks," facilitating denser packing, consequently reducing voidage inside coatings by over 50% and reinforcing mechanical durability. Moreover, the incorporation of BSA in and on the coatings plays two synergistic roles: 1) acting as "mortar" to seal residual cracks within coatings, thereby promoting coating compactness and tripling anticorrosion performance, and 2) mitigating fouling-accelerated biocorrosion in complex biosystems via tenfold resistance against biofoulant attachments, including biofluids, proteins, and metabolites. This innovative strategy, leveraging proteins to alter inorganic reactions, benefits the future coating design for Mg-based and other metallic materials with tailored anticorrosion and antifouling performances.

Green, solventless debromination of C70Br10 To C70 with CsI

A smooth, solventless and solid state debromination of C70Br10 can be achieved in a CsI matrix with quantitative restoration of the pristine C70 in quantitative yields. The debromination kinetics was studied with FT-IR spectroscopy and according to the pseudofirst order kinetics law, the rate constant was found in the range 3.6–5.2 × 10−5 s−1. The compound C70Br10 was studied with TGA and its thermal decomposition by DSC analysis. From the DSC data both the activation energy for the thermal decomposition of C70Br10 was determined as well as its enthalpy of formation, which has led to some considerations on the relative weakness of C–Br bonds in brominated fullerenes compounds. The debromination mechanism is discussed in terms of unimolecular elimination reaction (E1) in a concerted mechanism which leads to the restoration of the pristine C70 fullerene.

Integrative approach of machine learning and symbolic regression for stability prediction of multicomponent perovskite oxides and high-throughput screening

This work unfolds a robust and interpretable strategy for evaluating the stability and potential photovoltaic application of 6526 multicomponent perovskite oxides, employing a synergetic methodology that intertwines advanced machine learning (ML) algorithms and symbolic regression based on genetic programming. Initially, ML algorithms, namely XGBoost, LightGBM, and random forest, were harnessed, with elemental oxidation state and electronegativity serving as input features, achieving R2 values of 0.98, 0.98, and 0.74, respectively, on the test set for predicting the formation enthalpy, a criterion for perovskite stability. Despite the amplified interpretability offered by SHAP analysis, the inherent “black-box” nature of ML obfuscates a transparent understanding of intrinsic relations between input features and performance. To surmount this, symbolic regression introduced not only elucidates a clear functional relationship between input features and perovskite stability but also achieves a commendable R2 of 0.79 on the test set. Subsequent high-throughput screening, based on perovskite stability ranking, designated the top 500 stable perovskites for band gap calculation using the PBE functional, wherein DyNdHf2O6, CeEuAl2O6, and CeSrAl2O6 emerged as potential candidates for photovoltaic applications and were subjected to further electronic structure simulations employing the HSE06 functional, encompassing density of states, band structure, charge density, and optical absorption spectra. Ultimately, CeEuAl2O6, boasting an optical direct bandgap of 2.31 eV and minimal electron-hole wavefunction overlap, stands out as the prime choice for photovoltaic materials. This research not only pioneers the exploration of enhancing the interpretability of ML but also propels theoretical guidance for the evolution of photovoltaic cells by bridging predictive modeling with high-throughput screening.