material

V2C

ID:

mp-20648

DOI:

10.17188/1195779


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

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
-0.477 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
5.74 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
Pbcn [60]
Hall
-P 2n 2ab
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]
TiO2 (mp-390) <0 0 1> <0 1 1> 0.012 174.0
Al (mp-134) <1 1 0> <1 0 0> 0.015 115.7
Al (mp-134) <1 0 0> <0 1 0> 0.015 130.6
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.017 182.9
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.027 86.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.027 110.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.029 86.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.029 155.9
BN (mp-984) <1 0 1> <0 0 1> 0.030 160.9
CdS (mp-672) <0 0 1> <1 0 1> 0.035 184.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.038 130.6
AlN (mp-661) <1 1 1> <0 1 1> 0.048 313.2
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.048 77.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.051 115.7
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.053 313.2
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.069 182.9
AlN (mp-661) <1 0 1> <1 0 0> 0.075 231.3
NaCl (mp-22862) <1 0 0> <0 1 0> 0.078 130.6
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.084 115.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.094 206.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.097 206.8
NaCl (mp-22862) <1 1 0> <0 1 0> 0.097 182.9
SiC (mp-8062) <1 1 0> <1 1 1> 0.098 135.7
LaF3 (mp-905) <1 1 0> <1 0 1> 0.103 184.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.105 160.9
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.109 130.6
ZnO (mp-2133) <0 0 1> <0 1 0> 0.114 130.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.119 86.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.125 221.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.126 110.8
GaN (mp-804) <0 0 1> <1 0 0> 0.127 115.7
LaF3 (mp-905) <1 1 1> <0 0 1> 0.134 206.8
GaSe (mp-1943) <1 0 1> <0 1 0> 0.138 209.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.138 155.9
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.144 209.0
BN (mp-984) <0 0 1> <1 0 0> 0.148 86.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.153 252.8
C (mp-48) <1 1 0> <1 0 0> 0.163 202.4
GaAs (mp-2534) <1 0 0> <0 1 0> 0.169 130.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.172 115.7
Mg (mp-153) <1 0 0> <0 1 0> 0.172 235.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.173 115.7
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.174 231.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.174 144.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.182 260.2
GaN (mp-804) <1 0 1> <1 1 1> 0.189 226.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.193 115.7
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.202 184.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.207 91.9
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.217 208.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
416 192 121 0 0 0
192 377 193 0 0 0
121 193 395 0 0 0
0 0 0 135 0 0
0 0 0 0 125 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.2 -1.5 -0.2 0 0 0
-1.5 4.2 -1.6 0 0 0
-0.2 -1.6 3.4 0 0 0
0 0 0 7.4 0 0
0 0 0 0 8 0
0 0 0 0 0 9.3
Shear Modulus GV
119 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: C V_pv
Final Energy/Atom
-9.6042 eV
Corrected Energy
-115.2504 eV
-115.2504 eV = -115.2504 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108192
  • 601748
  • 9965
  • 9982

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)