Slot: reference_energies

Elemental reference energies used to compute formation energies

(e.g. DFT total energies of elemental ground-state structures).

URI: coremeta4cat:reference_energies Alias: reference_energies

Applicable Classes

Name	Description	Modifies Slot
ThermodynamicStability	Thermodynamic stability of a material or phase, characterised by formation energy, convex hull distance, and competing phases. Used to screen catalyst stability and predict synthesis feasibility.	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	coremeta4cat:reference_energies
native	coremeta4cat:reference_energies

LinkML Source

name: reference_energies
description: 'Elemental reference energies used to compute formation energies

  (e.g. DFT total energies of elemental ground-state structures).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:reference_energies
alias: reference_energies
domain_of:
- ThermodynamicStability
range: string
multivalued: true