volume-thermal-expansion-coefficient-crystal-npt


Property Definition (short name)
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volume-thermal-expansion-coefficient-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2026-02-09:property/volume-thermal-expansion-coefficient-crystal-npt
Title
A brief one-sentence description of this Property Definition.
Volume thermal expansion coefficient of an arbitrary crystal at a given temperature and stress state
Description
A description about this Property Definition.
Volume thermal expansion coefficient of an arbitrary crystal at a given temperature and stress state. This is defined as the derivative w.r.t. temperature of the fractional volume change relative to the reference configuration at the prescribed temperature and stress. The crystal structure is expressed as an AFLOW prototype label and its corresponding free parameters.
Contributor
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ilia
Maintainer
The user or organization who currently maintains this Property Definition.
ilia
Creation date
The date the Property Definition was "minted", based on its Tag URI.
2026-02-09
Content on GitHub
The following content may be available on GitHub: Property Definition (an EDN file containing the Property Definition Keys listed below); Physics Validator (a script provided by the user for validating that an instance of the Property is physically valid); Property Documentation Wiki (the contents of the Wiki displayed at the bottom of this page).
Property Definition
Physics Validator
See the KIM Properties Framework for more detailed information.

Property Definition Keys


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Required Optional

a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key.

cell-cauchy-stress

typefloat
has-unittrue
extent[6]
requiredtrue
descriptionThe [xx,yy,zz,yz,xz,xy] components of the symmetric Cauchy stress tensor at the reference configuration at which the bulk modulus is evaluated. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017).

prototype-label

typestring
has-unitfalse
extent[]
requiredtrue
descriptionPrototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen.

stoichiometric-species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionElement symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure).

temperature

typefloat
has-unittrue
extent[]
requiredtrue
descriptionTemperature of the crystal.

volume-thermal-expansion-coefficient

typefloat
has-unittrue
extent[]
requiredtrue
descriptionVolume thermal expansion coefficient.

coordinates-file

typefile
has-unitfalse
extent[]
requiredfalse
descriptionA file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data.

coordinates-file-conventional

typefile
has-unitfalse
extent[]
requiredfalse
descriptionA file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data. This configuration is the conventional unit cell of the crystal according to the cell choice defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017).

crystal-genome-source-structure-id

typestring
has-unitfalse
extent[":" ":"]
requiredfalse
descriptionThe identifier (ID) of the Crystal Genome (CG) structure for which the property (test result and instance) containing this key was computed. The ID points to an archived CG structure (test result and instance) and has the following format: '[KIM test result uuid]:[instance-id]', e.g., 'TE_258644009221_002-and-MO_751354403791_005-1715722494-tr:2'.

library-prototype-label

typestring
has-unitfalse
extent[]
requiredfalse
descriptionThe AFLOW library prototype, if any, matching the structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard (e.g. 'A_tI4_141_a-001' for '$\beta$-Sn ($A5$) Structure').

parameter-names

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionNames of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard.

parameter-values

typefloat
has-unitfalse
extent[":"]
requiredfalse
descriptionValues for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless.

short-name

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionCommonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. '$\beta$-Sn ($A5$) Structure').