material

Mo2C

ID:

mp-571589

DOI:

10.17188/1276340


Tags: Molybdenum carbide (2/1) - alpha

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
0.545 eV

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

Energy Above Hull / Atom
0.648 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
8.56 g/cm3

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

Decomposes To
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 295.5
GaTe (mp-542812) <0 0 1> <1 1 1> 226.7
WS2 (mp-224) <1 0 0> <1 0 1> 313.0
YAlO3 (mp-3792) <1 1 0> <1 0 1> 226.0
BaF2 (mp-1029) <1 0 0> <1 0 1> 156.5
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 278.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 226.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 136.9
GaSe (mp-1943) <0 0 1> <0 0 1> 50.5
LiF (mp-1138) <1 1 1> <0 0 1> 28.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 139.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 28.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 28.8
TePb (mp-19717) <1 1 1> <0 0 1> 223.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 115.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 93.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 278.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 278.2
PbSe (mp-2201) <1 0 0> <1 0 1> 156.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 31.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 158.2
LaF3 (mp-905) <0 0 1> <0 0 1> 136.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 139.1
AlN (mp-661) <1 0 0> <1 1 0> 109.6
NaCl (mp-22862) <1 1 1> <0 0 1> 223.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 86.5
MgO (mp-1265) <1 1 1> <0 0 1> 93.7
InSb (mp-20012) <1 0 0> <0 0 1> 353.2
ZnSe (mp-1190) <1 1 0> <1 0 1> 139.1
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 300.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 126.6
Si (mp-149) <1 1 0> <1 0 0> 126.6
CdTe (mp-406) <1 0 0> <0 0 1> 353.2
ZrO2 (mp-2858) <0 0 1> <1 0 1> 139.1
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 69.6
GaAs (mp-2534) <1 1 0> <1 0 1> 139.1
SiO2 (mp-6930) <1 1 1> <1 0 1> 52.2
GaN (mp-804) <1 0 1> <1 0 0> 94.9
DyScO3 (mp-31120) <1 0 0> <1 0 1> 139.1
KCl (mp-23193) <1 0 0> <0 0 1> 288.3
CdWO4 (mp-19387) <0 0 1> <1 0 1> 121.7
PbSe (mp-2201) <1 1 0> <1 0 1> 330.4
SiC (mp-8062) <1 1 0> <0 0 1> 108.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 194.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 27.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 93.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 174.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 47.5
Al2O3 (mp-1143) <1 0 0> <1 0 1> 191.3
GaSb (mp-1156) <1 0 0> <1 0 1> 156.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 219 113 0 -0 0
219 297 113 0 -0 0
113 113 432 0 0 0
-0 0 0 -244 -0 -0
-0 0 0 -0 -244 0
0 0 0 0 -0 39
Compliance Tensor Sij (10-12Pa-1)
7.5 -5.3 -0.6 0 0 0
-5.3 7.5 -0.6 0 0 0
-0.6 -0.6 2.6 0 0 0
0 0 0 -4.1 0 0
0 0 0 0 -4.1 0
0 0 0 0 0 25.5
Shear Modulus GV
-51 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
213 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
213 GPa
Elastic Anisotropy
-7.50
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mo_pv C
Final Energy/Atom
-9.7717 eV
Corrected Energy
-29.3150 eV
-29.3150 eV = -29.3150 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43669

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)