material

V2AsC

ID:

mp-10046

DOI:

10.17188/1185078


Tags: Vanadium arsenide carbide (2/1/1)

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
-0.537 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
6.55 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
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]
Ag (mp-124) <1 1 1> <0 0 1> 0.001 209.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.003 159.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.014 167.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.016 159.3
C (mp-48) <0 0 1> <0 0 1> 0.016 100.6
Cu (mp-30) <1 1 1> <0 0 1> 0.018 159.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.019 125.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.019 75.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.023 134.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.028 318.6
AlN (mp-661) <1 0 1> <1 0 0> 0.032 35.5
Au (mp-81) <1 1 1> <0 0 1> 0.034 209.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.042 176.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.043 134.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.044 184.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.044 268.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.047 159.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.048 268.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.054 142.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.055 276.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.056 25.2
AlN (mp-661) <1 1 1> <0 0 1> 0.058 142.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.062 75.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.073 83.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.074 33.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.081 213.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.082 75.5
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.082 307.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.084 268.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.084 201.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.089 75.5
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.089 177.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.094 8.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.098 284.1
AlN (mp-661) <0 0 1> <0 0 1> 0.101 8.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.101 159.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.104 184.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.104 8.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.105 167.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.106 142.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.111 268.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.121 259.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.123 109.0
GaTe (mp-542812) <1 0 1> <1 0 1> 0.129 291.9
AlN (mp-661) <1 1 0> <0 0 1> 0.148 134.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.155 268.3
GaN (mp-804) <0 0 1> <0 0 1> 0.156 109.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.160 209.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.161 167.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.164 184.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
326 118 157 0 0 0
118 326 157 0 0 0
157 157 311 0 0 0
0 0 0 159 0 0
0 0 0 0 159 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.6 -1.8 0 0 0
-0.6 4.2 -1.8 0 0 0
-1.8 -1.8 5 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 9.6
Shear Modulus GV
120 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C V_pv As
Final Energy/Atom
-8.5469 eV
Corrected Energy
-68.3753 eV
-68.3753 eV = -68.3753 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43874

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)