material

Ar

ID:

mp-23155

DOI:

10.17188/1199275


Tags: High pressure experimental phase 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
Non-magnetic
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
8.511 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

X-Ray Diffraction

    Select radiation source:
  • 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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -0.070 51.996 0.047 12.074
pack_evans_james -0.070 52.001 0.005 5.355
vinet -0.070 51.899 0.044 9.826
tait -0.070 51.960 0.005 8.103
birch_euler -0.070 51.877 0.005 3.902
pourier_tarantola -0.070 51.235 0.001 10.705
birch_lagrange -0.070 49.868 0.004 16.372
murnaghan -0.070 52.062 0.005 4.590
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
Sb (mp-10630) 0.0000 0.325 1
Ho (mp-10765) 0.0000 0.020 1
Yb (mp-162) 0.0000 0.000 1
K (mp-10157) 0.0000 0.010 1
Ba (mp-10679) 0.0000 0.019 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
  • 53814
  • 29279
  • 426923
  • 24788
Submitted by
User remarks:
  • High pressure experimental phase
  • Argon

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)