schema · 21 fields

A database of perovskite DFT

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Schema Field Definitions (21)

Field Name	Data Type	Description
chemical_formula	string	The standardized chemical formula of the calculated perovskite material (e.g., CsPbI3, MAPbI3, BaTiO3). Exclude non-perovskite phases or generic placeholder labels.
perovskite_type	string	The structural classification of the perovskite. Must be one of: halide, oxide, chalcogenide, double_perovskite, 2D_layered, hybrid_organic_inorganic, other. Return null when the paper does not provide enough information to select one.
crystal_system	string	The crystal system of the optimized structure (e.g., cubic, tetragonal, orthorhombic, hexagonal, rhombohedral, monoclinic, triclinic). Exclude unrelaxed starting structures if distinct.
space_group	string	The Hermann-Mauguin space group symbol or space group number of the computed ground-state perovskite phase (e.g., Pm-3m, I4/mcm, Pnma).
lattice_parameter_a	number	The optimized or calculated lattice parameter 'a' of the unit cell.
lattice_parameter_a_unit	string	The unit associated with lattice parameter 'a', exactly as reported in the paper (e.g., Angstrom, nm, Bohr).
lattice_parameter_b	number	The optimized or calculated lattice parameter 'b' of the unit cell.
lattice_parameter_b_unit	string	The unit associated with lattice parameter 'b', exactly as reported in the paper.
lattice_parameter_c	number	The optimized or calculated lattice parameter 'c' of the unit cell.
lattice_parameter_c_unit	string	The unit associated with lattice parameter 'c', exactly as reported in the paper.
dft_software_code	string	The name and version of the DFT software package used to perform the calculation (e.g., VASP, Quantum ESPRESSO, CASTEP, WIEN2k, ABINIT).
exchange_correlation_functional	string	The specific exchange-correlation functional used in the DFT simulation (e.g., PBE, PBEsol, HSE06, B3LYP, SCAN, LDA).
spin_orbit_coupling_included	boolean	True if spin-orbit coupling (SOC) was enabled in the specific DFT calculation; false otherwise.
hubbard_u_applied	boolean	True if a Hubbard U correction (DFT+U) was applied to any atomic orbital; false otherwise.
van_der_waals_correction	string	The method or dispersion scheme used to account for van der Waals interactions (e.g., DFT-D2, DFT-D3, optB88-vdW, none). Return null if not mentioned or not applied.
calculated_band_gap	number	The numerical magnitude of the electronic band gap computed from the DFT calculation. Exclude experimental or literature reference values.
calculated_band_gap_unit	string	The unit associated with the calculated band gap, exactly as reported in the paper (e.g., eV, meV).
band_gap_nature	string	The nature of the electronic band gap transition. Must be one of: direct, indirect. Return null when the paper does not specify.
formation_energy	number	The calculated ground-state formation energy or enthalpy of the perovskite compound. Exclude experimental values.
formation_energy_unit	string	The unit associated with the formation energy, exactly as reported in the paper (e.g., eV/atom, eV/f.u., kJ/mol).
is_thermodynamically_stable	boolean	True if the calculation determines the phase to be thermodynamically stable (e.g., on the convex hull or energy above hull = 0); false if metastable or unstable.

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Value located and extracted from the full-text PDF by the Kateeb engine.

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An independent second model produced a compatible value during automated second-pass review.

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An independent external research group reproduced the extraction and experimental result.

A database of perovskite DFT

Schema Field Definitions (21)

Data Verification Status Taxonomy

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