material

CrAs

ID:

mp-568565

DOI:

10.17188/1274523


Tags: Chromium arsenide (1/1) - HT

Material Details

Final Magnetic Moment
4.865 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.178 eV

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

Energy Above Hull / Atom
0.014 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
6.51 g/cm3

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

Decomposes To
CrAs
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 46.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
InP (mp-20351) <1 1 1> <0 0 1> 0.003 183.9
BN (mp-984) <0 0 1> <0 0 1> 0.008 103.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.017 218.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.020 80.5
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.026 71.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.029 46.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.033 106.7
Cu (mp-30) <1 0 0> <0 0 1> 0.036 92.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.037 177.8
CdS (mp-672) <1 1 1> <1 0 1> 0.045 258.8
AlN (mp-661) <1 0 0> <0 0 1> 0.049 126.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.061 115.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.065 106.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.065 46.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.068 46.0
Mg (mp-153) <1 0 1> <0 0 1> 0.074 149.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.083 164.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.086 172.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.092 225.8
GaN (mp-804) <1 1 1> <1 0 0> 0.096 61.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.097 149.4
BN (mp-984) <1 0 1> <0 0 1> 0.098 218.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.099 172.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.112 172.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.114 172.4
Cu (mp-30) <1 1 0> <0 0 1> 0.115 92.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.117 275.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.124 229.9
CdS (mp-672) <1 1 0> <1 0 0> 0.127 246.3
GaTe (mp-542812) <0 0 1> <0 0 1> 0.133 229.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.135 92.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.136 275.9
AlN (mp-661) <1 0 1> <1 0 0> 0.140 123.2
AlN (mp-661) <0 0 1> <0 0 1> 0.152 34.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.157 275.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.157 211.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.165 102.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.166 117.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.166 225.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.168 246.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.168 252.9
BN (mp-984) <1 1 0> <0 0 1> 0.171 298.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.172 172.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.175 183.9
Mg (mp-153) <0 0 1> <0 0 1> 0.176 34.5
AlN (mp-661) <1 1 0> <1 0 0> 0.189 266.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.193 225.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.198 149.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 60 51 0 0 0
60 152 51 0 0 0
51 51 170 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.7 -1.6 0 0 0
-2.7 8.2 -1.6 0 0 0
-1.6 -1.6 6.9 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 21.7
Shear Modulus GV
70 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cr_pv As
Final Energy/Atom
-7.3265 eV
Corrected Energy
-29.3062 eV
-29.3062 eV = -29.3062 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107934

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)