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Slot: value

A slot to provide the literal value of an attribute.

URI: prov:value Alias: value

Applicable Classes

Name Description Modifies Slot
AngularVelocity Rate of rotational motion, typically expressed in revolutions per minute. no
PlaneAngle A quantitative measure of a plane angle (e.g. scattering angle in degrees). no
Duration A quantitative measure of elapsed time (duration of a process step). no
Concentration A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. no
AmountOfSubstance The total amount of substance used in a ChemicalReaction. no
Atmosphere A qualitative descriptor of the gaseous environment or atmospheric
conditions during a process (e.g. "air", "N2", "5% H2/Ar").		 no
Piezoelectricity Piezoelectric response of a non-centrosymmetric material, described by the
piezoelectric tensor. Relevant for piezocatalysis applications.		 no
HeatingRate Rate of temperature change per unit time during a thermal ramp. no
SMILES A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. no
ElectricPotential A quantitative measure of electric potential difference or voltage. no
MolarMass A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. no
SamplePretreatment A qualitative descriptor of the pre-treatment applied to a sample
before a process or measurement (e.g. "reduction at 300 °C", "outgassing").		 no
CalculatedProperty Abstract QualitativeAttribute representing a property computed by a
Simulation. Concrete subclasses carry the property-specific output
values and the computational settings used to produce them.
Linked from Simulation via the calculated_property slot.		 no
Wavenumber Reciprocal of wavelength; number of wave cycles per unit length (cm^-1). no
Temperature A physical quantity that quantitatively expresses the attribute of hotness or coldness. no
MolarEquivalent A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
VesselType A qualitative descriptor of the type of reaction or synthesis vessel
used (e.g. "autoclave", "round-bottom flask", "Schlenk tube").		 no
LengthQuantity A quantitative measure of length or spatial dimension (nm, mm, cm). no
ElasticConstants Elastic mechanical properties of a material derived from the elastic tensor,
including bulk modulus, shear modulus, and Young's modulus.		 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
InChi A structure descriptor which conforms to the InChI format specification. no
CalcinationGaseousEnvironment The specific gaseous environment maintained during a calcination step
(e.g. "air", "N2", "10% O2/N2").		 no
PercentageOfTotal A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 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
MassToChargeRatio Ratio of mass to electric charge (m/z) in mass spectrometry. no
InChIKey no
Surfaces Surface properties of a catalyst computed from a periodic slab model,
including surface energy, Miller index, slab thickness, and vacuum spacing.
Central to heterogeneous catalysis modelling.		 no
MolecularFormula A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound. no
Density A measure of the mass per unit volume of a substance. no
QualitativeAttribute A piece of information that is attributed to an Entity, Activity or AgenticEntity. yes
GrainBoundaries Grain boundary structure and energetics from atomistic simulation.
Relevant for understanding polycrystalline catalyst behaviour,
sintering, and charge/defect segregation.		 no
EnergyQuantity A quantitative measure of energy (eV, keV, kJ/mol, etc.). no
OperationMode A qualitative descriptor of the operation mode of an instrument or
process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").		 no
Yield A dimensionless physical quantity describing the fraction of a product B that is formed from a reactant A taking into account the stoichiometry. If A fully reacts to B without side-reactions, the yield of product B is 1 (or 100 %). no
VolumeFlowRate Volume of fluid passing a given point per unit time. 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
PHValue no
PowerQuantity Rate of energy transfer per unit time (e.g. laser power in mW). 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
HeatingProcedure A qualitative descriptor of the thermal programme or heating procedure
applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").		 no
Mass The strength of a body's gravitational attraction to other bodies. 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
Volume A measure of regions in three-dimensional space. no
Pressure no
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
IUPACName A systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC). no
QuantitativeAttribute A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. yes

Properties

Identifier and Mapping Information

Schema Source

Mappings

Mapping Type Mapped Value
self prov:value
native coremeta4cat:value

LinkML Source

name: value
description: A slot to provide the literal value of an attribute.
in_subset:
- domain_agnostic_core
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: prov:value
alias: value
domain_of:
- QualitativeAttribute
- QuantitativeAttribute
range: string