material

W2C

ID:

mp-684602

DOI:

10.17188/1283927

Warnings: [?]
  1. Volume change > 20.0%

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
-0.012 eV

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

Energy Above Hull / Atom
0.070 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
16.56 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
Pnnm [58]
Hall
-P 2 2n
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]
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.013 107.8
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.032 150.9
NaCl (mp-22862) <1 1 1> <0 1 0> 0.050 112.5
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.053 144.6
Cu (mp-30) <1 1 1> <0 0 1> 0.070 273.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.070 119.2
C (mp-66) <1 1 0> <0 1 1> 0.083 107.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.095 230.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.113 160.7
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.124 208.9
CdS (mp-672) <1 1 1> <0 1 0> 0.143 208.9
Mg (mp-153) <1 0 0> <1 0 0> 0.146 50.2
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.169 128.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.187 208.6
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.224 129.4
CdS (mp-672) <1 0 1> <0 0 1> 0.243 129.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.257 128.5
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.298 150.9
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.300 302.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.306 100.4
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.309 231.6
Mg (mp-153) <1 1 1> <0 1 0> 0.310 208.9
GaN (mp-804) <0 0 1> <1 1 0> 0.314 89.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.315 125.5
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.330 107.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.342 158.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.346 160.7
SiC (mp-7631) <1 1 0> <0 1 0> 0.350 80.3
CdTe (mp-406) <1 1 1> <0 1 0> 0.377 224.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.387 89.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.392 29.8
C (mp-66) <1 0 0> <0 1 1> 0.399 150.9
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.399 112.5
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.402 48.2
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.413 192.8
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.414 200.8
InSb (mp-20012) <1 1 1> <0 1 0> 0.436 224.9
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.437 302.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.448 71.9
MgO (mp-1265) <1 1 0> <0 1 0> 0.449 128.5
C (mp-48) <1 1 0> <0 0 1> 0.474 230.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.475 215.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.485 144.7
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.496 305.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.500 119.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.503 215.7
BN (mp-984) <1 0 1> <0 0 1> 0.508 158.2
GaN (mp-804) <1 0 0> <1 0 0> 0.515 50.2
Si (mp-149) <1 1 1> <0 1 0> 0.521 305.2
GaAs (mp-2534) <1 1 1> <0 1 0> 0.536 112.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
526 264 247 0 0 0
264 549 186 0 0 0
247 186 537 0 0 0
0 0 0 168 0 0
0 0 0 0 171 0
0 0 0 0 0 217
Compliance Tensor Sij (10-12Pa-1)
2.9 -1.1 -1 0 0 0
-1.1 2.5 -0.4 0 0 0
-1 -0.4 2.4 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 4.6
Shear Modulus GV
172 GPa
Bulk Modulus KV
334 GPa
Shear Modulus GR
167 GPa
Bulk Modulus KR
333 GPa
Shear Modulus GVRH
169 GPa
Bulk Modulus KVRH
333 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: W_pv C
Final Energy/Atom
-11.7267 eV
Corrected Energy
-70.3604 eV
-70.3604 eV = -70.3604 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)