material

V3As

ID:

mp-292

DOI:

10.17188/1203573


Tags: Vanadium arsenide (3/1)

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
-0.455 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
7.12 g/cm3

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

Decomposes To
Stable
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
Si (mp-149) <1 1 1> <1 1 1> 0.000 155.4
Si (mp-149) <1 1 0> <1 1 0> 0.000 126.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 155.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 126.9
GaN (mp-804) <0 0 1> <1 1 1> 0.000 116.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 291.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.005 317.2
C (mp-66) <1 1 1> <1 1 1> 0.008 155.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.016 155.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.018 179.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.029 112.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.032 271.9
Ni (mp-23) <1 1 0> <1 1 0> 0.034 190.3
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.057 116.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.057 95.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.058 201.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.061 348.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.071 116.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.072 95.2
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.082 222.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.094 89.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.098 194.2
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.105 271.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.114 126.9
InP (mp-20351) <1 0 0> <1 0 0> 0.123 179.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.131 285.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.131 253.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.137 271.9
Ni (mp-23) <1 0 0> <1 0 0> 0.150 112.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.152 285.5
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.153 126.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.156 38.8
Ge (mp-32) <1 1 0> <1 1 0> 0.156 95.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.157 38.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.160 348.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.169 201.9
C (mp-48) <1 0 1> <1 1 0> 0.171 158.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.181 155.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.183 126.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.187 224.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.191 112.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.199 271.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.200 253.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.203 269.1
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.207 194.2
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.211 126.9
AlN (mp-661) <0 0 1> <1 1 0> 0.214 126.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.254 116.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.256 116.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.256 271.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
368 107 107 0 0 0
107 368 107 0 0 0
107 107 368 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -0.7 0 0 0
-0.7 3.1 -0.7 0 0 0
-0.7 -0.7 3.1 0 0 0
0 0 0 10.3 0 0
0 0 0 0 10.3 0
0 0 0 0 0 10.3
Shear Modulus GV
110 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv As
Final Energy/Atom
-8.4279 eV
Corrected Energy
-67.4231 eV
-67.4231 eV = -67.4231 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44084
  • 611575

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)