material

WC

ID:

mp-13136

DOI:

10.17188/1189406


Tags: Tungsten carbide (1/1) - c Tungsten carbide - c

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
0.329 eV

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

Energy Above Hull / Atom
0.451 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
15.37 g/cm3

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

Decomposes To
WC
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]
CdSe (mp-2691) <1 1 0> <1 1 0> 0.002 54.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 38.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.007 173.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.014 54.5
CdS (mp-672) <1 1 0> <1 1 0> 0.014 299.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.015 38.6
InP (mp-20351) <1 1 0> <1 1 0> 0.022 299.9
SiC (mp-7631) <1 0 1> <1 1 0> 0.031 190.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.033 33.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.034 27.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.037 19.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.038 154.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.044 54.5
C (mp-66) <1 1 0> <1 1 0> 0.045 54.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.048 38.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.048 245.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.052 33.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.052 173.5
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.061 200.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.062 33.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.065 250.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.070 327.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.080 57.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.084 54.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.091 38.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.101 245.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.104 190.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.109 54.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.114 218.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.114 190.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.117 133.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.118 38.6
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.128 166.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.132 81.8
Ag (mp-124) <1 1 0> <1 1 0> 0.142 218.1
AlN (mp-661) <1 0 1> <1 0 0> 0.147 212.0
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.148 272.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.152 272.6
Ag (mp-124) <1 0 0> <1 0 0> 0.154 154.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.155 347.0
BN (mp-984) <1 1 0> <1 0 0> 0.165 134.9
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.166 154.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.186 250.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.214 100.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.216 96.4
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.226 166.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.230 299.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.236 245.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.256 173.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.265 233.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
695 200 200 0 0 0
200 695 200 0 0 0
200 200 695 0 0 0
0 0 0 110 0 0
0 0 0 0 110 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.4 -0.4 0 0 0
-0.4 1.7 -0.4 0 0 0
-0.4 -0.4 1.7 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 9.1
Shear Modulus GV
165 GPa
Bulk Modulus KV
365 GPa
Shear Modulus GR
142 GPa
Bulk Modulus KR
365 GPa
Shear Modulus GVRH
153 GPa
Bulk Modulus KVRH
365 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C W_pv
Final Energy/Atom
-10.7634 eV
Corrected Energy
-21.5268 eV
-21.5268 eV = -21.5268 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167896
  • 162417

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)