material

MoC

ID:

mp-2305

DOI:

10.17188/1199194


Tags: Molybdenum carbide (1/1)

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
-0.075 eV

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

Energy Above Hull / Atom
0.002 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
8.54 g/cm3

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

Decomposes To
C + Mo2C
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]
Si (mp-149) <1 1 1> <0 0 1> 0.001 51.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 51.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.006 229.6
Ge (mp-32) <1 1 1> <0 0 1> 0.007 229.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.014 66.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.017 28.7
C (mp-66) <1 1 1> <0 0 1> 0.019 22.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.022 229.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.031 229.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.032 22.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.036 140.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.037 66.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.038 229.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.046 66.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.048 185.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.057 215.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.065 66.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.065 124.4
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.075 223.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.080 51.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.081 66.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.081 185.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.094 273.6
SiC (mp-11714) <1 0 1> <1 1 0> 0.102 129.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.103 114.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.113 43.1
KCl (mp-23193) <1 1 0> <1 1 1> 0.118 290.8
BN (mp-984) <1 0 1> <1 1 1> 0.131 80.8
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.145 166.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.145 140.9
Al (mp-134) <1 1 0> <1 1 0> 0.147 114.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.153 229.6
AlN (mp-661) <1 1 1> <1 0 0> 0.154 140.9
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.160 64.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.166 96.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.189 132.6
C (mp-66) <1 1 0> <1 1 0> 0.201 71.8
Ag (mp-124) <1 1 1> <0 0 1> 0.203 29.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.211 192.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.218 107.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.230 185.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.233 51.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.235 207.3
LaF3 (mp-905) <1 0 1> <1 0 0> 0.237 140.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.249 132.6
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.255 277.9
CdS (mp-672) <1 1 1> <1 0 0> 0.270 207.3
InP (mp-20351) <1 1 1> <1 0 0> 0.281 124.4
C (mp-48) <1 0 1> <1 1 1> 0.296 80.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.300 215.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
616 210 166 0 0 0
210 616 166 0 0 0
166 166 852 0 0 0
0 0 0 249 0 0
0 0 0 0 249 0
0 0 0 0 0 203
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.6 -0.3 0 0 0
-0.6 1.9 -0.3 0 0 0
-0.3 -0.3 1.3 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4.9
Shear Modulus GV
243 GPa
Bulk Modulus KV
352 GPa
Shear Modulus GR
237 GPa
Bulk Modulus KR
348 GPa
Shear Modulus GVRH
240 GPa
Bulk Modulus KVRH
350 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: C Mo_pv
Final Energy/Atom
-10.1188 eV
Corrected Energy
-20.2376 eV
-20.2376 eV = -20.2376 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 618300
  • 77156

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)