material

WC

ID:

mp-1894

DOI:

10.17188/1193675


Tags: Tungsten carbide Unnamed Tungsten carbide (1/1) Tungsten carbide (1/1) - h Tungsten carbide - h

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
-0.123 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
15.35 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.8
Ge (mp-32) <1 1 1> <0 0 1> 0.000 230.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.008 66.8
Si (mp-149) <1 1 1> <0 0 1> 0.019 52.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.024 52.0
C (mp-66) <1 1 0> <1 1 0> 0.034 72.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.035 66.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.037 230.2
Al (mp-134) <1 1 0> <1 1 0> 0.047 115.8
AlN (mp-661) <1 1 1> <1 0 0> 0.056 142.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.066 233.9
C (mp-66) <1 1 1> <0 0 1> 0.067 22.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.072 230.2
CdS (mp-672) <1 1 1> <1 0 0> 0.075 208.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.089 230.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.089 185.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.091 22.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.099 141.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.101 230.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.103 150.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.109 115.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.116 66.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.117 217.0
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.129 167.7
Ag (mp-124) <1 1 1> <0 0 1> 0.133 29.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.140 193.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.146 66.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.160 52.0
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.161 231.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.169 52.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.171 185.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.181 208.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.183 142.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.194 28.9
PbS (mp-21276) <1 1 1> <1 0 0> 0.203 125.3
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.207 86.8
BN (mp-984) <1 0 1> <1 1 1> 0.212 81.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.215 32.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.218 96.5
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.218 65.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.264 130.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.274 230.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.282 167.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.286 142.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.291 52.0
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.300 86.8
Au (mp-81) <1 1 1> <0 0 1> 0.324 29.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.327 185.7
LaF3 (mp-905) <1 0 1> <1 0 0> 0.328 142.0
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.343 234.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
699 227 174 0 0 0
227 699 174 0 0 0
174 174 938 0 0 0
0 0 0 294 0 0
0 0 0 0 294 0
0 0 0 0 0 236
Compliance Tensor Sij (10-12Pa-1)
1.6 -0.5 -0.2 0 0 0
-0.5 1.6 -0.2 0 0 0
-0.2 -0.2 1.1 0 0 0
0 0 0 3.4 0 0
0 0 0 0 3.4 0
0 0 0 0 0 4.2
Shear Modulus GV
282 GPa
Bulk Modulus KV
387 GPa
Shear Modulus GR
276 GPa
Bulk Modulus KR
383 GPa
Shear Modulus GVRH
279 GPa
Bulk Modulus KVRH
385 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: C W_pv
Final Energy/Atom
-11.2149 eV
Corrected Energy
-22.4297 eV
-22.4297 eV = -22.4297 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619088
  • 165099
  • 246149
  • 260166
  • 246151
  • 260168
  • 260171
  • 619090
  • 15406
  • 246150
  • 162416
  • 22258
  • 619091
  • 43380
  • 167895
  • 619096
  • 169401
  • 77566

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)