material

W2C

ID:

mp-2034

DOI:

10.17188/1195462


Tags: Tungsten carbide (2/1) - beta Tungsten carbide (2/1) Tungsten carbide (2/1) - HT

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
-0.016 eV

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

Energy Above Hull / Atom
0.066 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
16.57 g/cm3

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

Decomposes To
WC + W
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) <1 0 1> <0 0 1> 0.018 199.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.022 96.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.022 99.6
AlN (mp-661) <1 1 1> <0 0 1> 0.023 199.3
Te2W (mp-22693) <0 1 0> <1 0 1> 0.026 162.2
CdS (mp-672) <1 0 1> <1 0 1> 0.045 162.2
Mg (mp-153) <1 1 0> <0 0 1> 0.060 174.4
Mg (mp-153) <1 0 0> <0 0 1> 0.066 49.8
AlN (mp-661) <0 0 1> <0 1 0> 0.067 203.5
Mg (mp-153) <1 1 1> <1 1 0> 0.079 302.6
BN (mp-984) <1 1 0> <1 0 1> 0.094 202.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.095 288.0
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.109 229.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.109 128.0
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.115 121.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.136 174.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.145 121.7
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.146 302.6
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.147 191.4
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.151 229.7
GaP (mp-2490) <1 0 0> <1 0 1> 0.154 121.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.185 216.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.193 348.8
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.234 261.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.241 145.3
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.243 191.4
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.255 249.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.259 274.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.261 124.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.266 74.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.281 224.0
GaAs (mp-2534) <1 1 1> <0 1 1> 0.287 114.8
Ge (mp-32) <1 1 1> <0 1 1> 0.289 114.8
CdS (mp-672) <1 1 1> <1 1 0> 0.295 259.4
WS2 (mp-224) <1 0 1> <0 1 1> 0.312 229.7
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.316 114.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.320 160.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.338 43.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.340 348.8
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.364 160.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.368 121.7
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.370 29.1
Ni (mp-23) <1 0 0> <1 0 1> 0.370 121.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.380 81.1
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.390 128.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.392 202.8
GaN (mp-804) <0 0 1> <1 1 0> 0.393 172.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.410 224.2
MgO (mp-1265) <1 0 0> <0 1 0> 0.426 145.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.433 96.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
545 185 267 0 0 0
185 544 251 0 0 0
267 251 516 0 0 0
0 0 0 202 0 0
0 0 0 0 194 0
0 0 0 0 0 156
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.3 -1.1 0 0 0
-0.3 2.4 -1 0 0 0
-1.1 -1 3 0 0 0
0 0 0 5 0 0
0 0 0 0 5.1 0
0 0 0 0 0 6.4
Shear Modulus GV
170 GPa
Bulk Modulus KV
335 GPa
Shear Modulus GR
164 GPa
Bulk Modulus KR
334 GPa
Shear Modulus GVRH
167 GPa
Bulk Modulus KVRH
334 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 W_pv
Final Energy/Atom
-11.7306 eV
Corrected Energy
-140.7669 eV
-140.7669 eV = -140.7669 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43017
  • 108194
  • 167898

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)