material

Ar

ID:

mp-23155

DOI:

10.17188/1199275


Tags: Argon

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.000 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
8.567 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 286.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 165.3
Au (mp-81) <1 1 0> <1 1 0> 0.000 270.0
Ag (mp-124) <1 1 0> <1 1 0> 0.000 270.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.000 95.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.000 135.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.000 220.4
C (mp-66) <1 0 0> <1 0 0> 0.000 63.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.000 63.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 165.3
BN (mp-984) <1 0 1> <1 1 0> 0.001 180.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 31.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 286.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 159.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.001 220.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.001 63.6
CdS (mp-672) <1 0 0> <1 1 0> 0.001 315.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 165.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 159.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.001 315.0
InP (mp-20351) <1 0 0> <1 0 0> 0.001 286.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.001 63.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.001 90.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.002 220.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.002 222.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.002 159.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.002 190.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.003 270.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.003 286.4
C (mp-48) <0 0 1> <1 0 0> 0.003 254.5
Al (mp-134) <1 1 1> <1 0 0> 0.003 222.7
Au (mp-81) <1 0 0> <1 0 0> 0.003 159.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.003 159.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.003 318.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.003 31.8
GaN (mp-804) <1 0 0> <1 0 0> 0.003 254.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.004 180.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.004 220.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.004 286.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.004 159.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.004 159.1
BN (mp-984) <0 0 1> <1 0 0> 0.004 190.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.004 286.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.004 159.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.004 318.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.004 95.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.004 95.5
Mg (mp-153) <0 0 1> <1 0 0> 0.004 159.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 31.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.004 222.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 1 1 0 0 0
1 1 1 0 0 0
1 1 1 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
2022.7 -811.7 -811.7 0 0 0
-811.7 2022.7 -811.7 0 0 0
-811.7 -811.7 2022.7 0 0 0
0 0 0 2430.1 0 0
0 0 0 0 2430.1 0
0 0 0 0 0 2430.1
Shear Modulus GV
0 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ar
Final Energy/Atom
-0.0688 eV
Corrected Energy
-0.0688 eV
-0.0688 eV = -0.0688 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24788
  • 53814
  • 29279

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)