material

VC

ID:

mp-1282

DOI:

10.17188/1189215


Tags: Vanadium(IV) carbide Vanadium carbide (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
-0.414 eV

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

Energy Above Hull / Atom
0.088 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
5.80 g/cm3

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

Decomposes To
V6C5 + C
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
Fm3m [225]
Hall
-F 4 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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 120.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 210.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 86.6
Ag (mp-124) <1 1 1> <1 1 1> 0.000 30.0
Ag (mp-124) <1 1 0> <1 1 0> 0.000 24.5
Ag (mp-124) <1 0 0> <1 0 0> 0.000 17.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.015 210.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.021 86.6
Au (mp-81) <1 1 1> <1 1 1> 0.021 30.0
Au (mp-81) <1 1 0> <1 1 0> 0.021 24.5
Au (mp-81) <1 0 0> <1 0 0> 0.022 17.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.028 220.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.029 155.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.036 155.9
Cu (mp-30) <1 1 1> <1 1 1> 0.047 90.0
Cu (mp-30) <1 1 0> <1 1 0> 0.047 73.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.055 138.6
C (mp-48) <1 0 1> <1 1 0> 0.058 318.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.061 220.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.062 220.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.062 98.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.063 155.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.069 225.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.087 121.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.097 220.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.100 155.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.105 225.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.116 86.6
Mg (mp-153) <1 0 1> <1 0 0> 0.130 207.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.137 155.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.148 210.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.154 155.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.165 259.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.175 220.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.180 155.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.183 138.6
Si (mp-149) <1 1 1> <1 1 1> 0.186 210.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.187 220.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.199 210.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.204 220.5
CdS (mp-672) <0 0 1> <1 0 0> 0.206 121.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.216 311.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.221 220.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.227 220.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.230 120.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.236 86.6
BN (mp-984) <0 0 1> <1 1 1> 0.238 210.0
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.245 196.0
GaN (mp-804) <1 1 1> <1 0 0> 0.246 277.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.247 220.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
620 150 150 0 0 0
150 620 150 0 0 0
150 150 620 0 0 0
0 0 0 186 0 0
0 0 0 0 186 0
0 0 0 0 0 186
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.3 -0.3 0 0 0
-0.3 1.8 -0.3 0 0 0
-0.3 -0.3 1.8 0 0 0
0 0 0 5.4 0 0
0 0 0 0 5.4 0
0 0 0 0 0 5.4
Shear Modulus GV
205 GPa
Bulk Modulus KV
307 GPa
Shear Modulus GR
203 GPa
Bulk Modulus KR
307 GPa
Shear Modulus GVRH
204 GPa
Bulk Modulus KVRH
307 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C V_pv
Final Energy/Atom
-9.5655 eV
Corrected Energy
-19.1310 eV
-19.1310 eV = -19.1310 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619074
  • 619067
  • 619077
  • 619079
  • 619049
  • 22263
  • 619054
  • 619055
  • 619056
  • 619057
  • 619075
  • 619061
  • 26953
  • 619065
  • 619066
  • 77563
  • 181051
  • 159870
  • 619071

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)