material

VAs

ID:

mp-19940

DOI:

10.17188/1195125


Tags: Vanadium(III) arsenide Vanadium arsenide (1/1)

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
-0.501 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
6.80 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
AlN (mp-661) <1 0 0> <0 1 0> 0.009 62.9
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.010 104.8
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.024 292.0
AlN (mp-661) <1 1 0> <0 1 0> 0.025 272.6
Ag (mp-124) <1 1 0> <1 0 0> 0.031 73.6
Au (mp-81) <1 1 0> <1 0 0> 0.032 73.6
Cu (mp-30) <1 1 0> <0 1 0> 0.043 167.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.061 137.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.061 137.1
C (mp-48) <0 0 1> <0 0 1> 0.062 137.1
PbSe (mp-2201) <1 1 0> <1 0 0> 0.068 110.5
Ag (mp-124) <1 0 0> <0 0 1> 0.068 137.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.071 156.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.072 137.1
SiC (mp-11714) <1 1 0> <0 1 0> 0.075 272.6
Ni (mp-23) <1 1 1> <0 1 1> 0.081 86.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.091 110.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.100 274.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.100 156.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.103 110.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.109 117.5
GaSe (mp-1943) <1 1 0> <0 0 1> 0.111 117.5
Ni (mp-23) <1 1 0> <0 0 1> 0.120 176.3
GaTe (mp-542812) <1 0 1> <0 1 0> 0.124 293.5
Si (mp-149) <1 1 1> <0 0 1> 0.128 156.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.129 110.5
Cu (mp-30) <1 1 1> <0 0 1> 0.135 137.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.135 156.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.138 110.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.145 254.7
ZnO (mp-2133) <0 0 1> <0 1 0> 0.153 188.7
CdSe (mp-2691) <1 0 0> <0 1 0> 0.158 230.6
Au (mp-81) <1 0 0> <0 0 1> 0.159 137.1
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.161 286.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.164 230.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.164 176.3
GaSb (mp-1156) <1 0 0> <0 1 0> 0.169 230.6
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.173 326.8
SiC (mp-11714) <1 0 0> <0 1 0> 0.177 62.9
Si (mp-149) <1 0 0> <1 1 1> 0.178 326.8
Mg (mp-153) <0 0 1> <0 1 0> 0.180 104.8
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.182 146.8
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.183 143.5
ZnO (mp-2133) <1 0 1> <0 1 1> 0.184 200.9
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.191 315.6
PbSe (mp-2201) <1 0 0> <0 1 0> 0.192 230.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.194 156.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.195 220.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.195 110.5
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.223 250.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 112 83 0 0 0
112 241 107 0 0 0
83 107 185 0 0 0
0 0 0 78 0 0
0 0 0 0 142 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.9 -1.3 0 0 0
-1.9 6.2 -2.8 0 0 0
-1.3 -2.8 7.6 0 0 0
0 0 0 12.9 0 0
0 0 0 0 7.1 0
0 0 0 0 0 8.9
Shear Modulus GV
91 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: V_pv As
Final Energy/Atom
-7.3691 eV
Corrected Energy
-58.9527 eV
-58.9527 eV = -58.9527 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611560
  • 611554
  • 44083
  • 42445
  • 42446

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)