Slot: crystal_structure

Crystal structure of the simulated material, including space group and

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

URI: SIO:001100 Alias: crystal_structure

Applicable Classes

Name	Description	Modifies Slot
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
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
Ferroelectrics	Ferroelectric properties computed from DFT, including spontaneous polarization, switching barrier, and coercive field. Relevant for ferroelectric-photocatalyst design.	no
PhononDispersion	Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes).	no
AqueousStability	Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as a function of pH and electrode potential. Critical for electrocatalyst stability screening.	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no
GrainBoundaries	Grain boundary structure and energetics from atomistic simulation. Relevant for understanding polycrystalline catalyst behaviour, sintering, and charge/defect segregation.	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
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

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 A 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