material

W2C

ID:

mp-567397

DOI:

10.17188/1273849


Tags: Tungsten carbide (2/1) - epsilon

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
Non-magnetic
Formation Energy / Atom
0.000 eV

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

Energy Above Hull / Atom
0.082 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
16.54 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 167.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 167.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 287.2
C (mp-66) <1 1 1> <0 0 1> 0.005 287.2
Mg (mp-153) <1 0 0> <1 0 0> 0.008 50.2
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.014 347.6
Mg (mp-153) <0 0 1> <0 0 1> 0.028 167.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.034 167.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.045 125.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.071 174.1
TePb (mp-19717) <1 0 0> <1 0 1> 0.071 173.5
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.072 138.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.076 276.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.087 261.1
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.089 347.6
AlN (mp-661) <1 1 0> <1 0 0> 0.120 326.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.137 277.6
GaN (mp-804) <1 0 0> <1 0 0> 0.142 50.2
BN (mp-984) <0 0 1> <0 0 1> 0.151 71.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.152 150.7
TePb (mp-19717) <1 1 0> <1 0 1> 0.160 242.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.170 326.6
Mg (mp-153) <1 1 0> <0 0 1> 0.171 143.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.175 276.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.189 47.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.200 201.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.212 248.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.217 287.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.233 100.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.241 23.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.242 226.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.259 71.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.261 276.4
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.263 130.6
CdTe (mp-406) <1 0 0> <1 0 1> 0.280 173.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.297 304.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.305 248.3
InSb (mp-20012) <1 0 0> <1 0 1> 0.335 173.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.353 242.9
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.354 138.8
Mg (mp-153) <1 1 1> <1 1 1> 0.364 149.0
GaN (mp-804) <0 0 1> <0 0 1> 0.376 167.5
AlN (mp-661) <0 0 1> <0 0 1> 0.380 215.4
C (mp-48) <1 0 1> <1 0 1> 0.395 242.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.395 149.0
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.396 304.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.401 312.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.401 95.7
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.405 217.6
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.409 173.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
532 205 259 0 -8 0
205 532 259 0 8 0
259 259 513 0 0 0
0 0 0 197 0 8
-8 8 0 0 197 0
0 0 0 8 0 163
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.5 -1.1 0 0.1 0
-0.5 2.6 -1.1 0 -0.1 0
-1.1 -1.1 3 0 0 0
0 0 0 5.1 0 -0.3
0.1 -0.1 0 0 5.1 0
0 0 0 -0.3 0 6.1
Shear Modulus GV
169 GPa
Bulk Modulus KV
336 GPa
Shear Modulus GR
163 GPa
Bulk Modulus KR
336 GPa
Shear Modulus GVRH
166 GPa
Bulk Modulus KVRH
336 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
U Values
--
Pseudopotentials
VASP PAW: W_pv C
Final Energy/Atom
-11.7145 eV
Corrected Energy
-105.4305 eV
-105.4305 eV = -105.4305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162419
  • 167900

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)