Slot: crystal_structure

Crystal structure of the simulated material, including space group and

lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").

URI: SIO:001100 Alias: crystal_structure

Applicable Classes

Name	Description	Modifies Slot
AqueousStability	Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as a function of pH and electrode potential. Critical for electrocatalyst stability screening.	no
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.	no
GrainBoundaries	Grain boundary structure and energetics from atomistic simulation. Relevant for understanding polycrystalline catalyst behaviour, sintering, and charge/defect segregation.	no
MaterialDescriptorMixin	Mixin providing material identity slots shared by CalculatedProperty subclasses that target a specific material composition and crystal structure (DielectricTensors, PhononDispersion, EquationsOfState, AqueousStability, GrainBoundaries, ElectronicStructure, Ferroelectrics, BandGap).	no
PhononDispersion	Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes).	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no
ElectronicStructure	Electronic band structure and density of states, characterising the electronic properties of a catalyst relevant to activity descriptors (d-band centre, band gap, Fermi energy).	no
Ferroelectrics	Ferroelectric properties computed from DFT, including spontaneous polarization, switching barrier, and coercive field. Relevant for ferroelectric-photocatalyst design.	no
EquationsOfState	Equation of state relating energy (or enthalpy) to volume, fitted to a parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium volume, bulk modulus, and its pressure derivative.	no

Properties

• Range: String

• Multivalued: True

Identifier and Mapping Information

Schema Source

• from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type	Mapped Value
self	SIO:001100
native	coremeta4cat:crystal_structure

LinkML Source

name: crystal_structure
description: 'Crystal structure of the simulated material, including space group and

  lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: SIO:001100
alias: crystal_structure
domain_of:
- MaterialDescriptorMixin
range: string
multivalued: true