material

BMo2C

ID:

mp-4472

DOI:

10.17188/1208175


Tags: Molybdenum boride carbide (2/1/1)

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
-0.231 eV

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

Energy Above Hull / Atom
0.054 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
8.48 g/cm3

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

Decomposes To
Mo2C + BMo + C
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
Cmcm [63]
Hall
-C 2c 2
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]
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.004 76.7
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.006 38.3
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.041 124.6
WS2 (mp-224) <1 1 1> <0 1 0> 0.053 316.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.064 54.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.066 278.0
BN (mp-984) <0 0 1> <1 0 1> 0.069 76.8
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.076 268.4
TePb (mp-19717) <1 0 0> <0 1 0> 0.081 86.3
SiC (mp-8062) <1 0 0> <0 1 0> 0.082 19.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.086 38.3
InAs (mp-20305) <1 0 0> <0 1 0> 0.093 38.3
Ag (mp-124) <1 0 0> <0 1 0> 0.097 86.3
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.097 86.3
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.100 95.9
CdS (mp-672) <1 1 0> <0 1 0> 0.102 297.2
KCl (mp-23193) <1 0 0> <0 1 0> 0.104 163.0
TiO2 (mp-390) <1 0 0> <0 1 0> 0.105 335.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.107 124.6
CaCO3 (mp-3953) <1 1 1> <0 1 0> 0.116 153.4
PbSe (mp-2201) <1 1 1> <1 0 0> 0.117 269.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.131 28.8
CdSe (mp-2691) <1 0 0> <0 1 0> 0.142 38.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.143 182.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.145 124.6
SiC (mp-8062) <1 1 1> <0 1 0> 0.148 230.1
GaSb (mp-1156) <1 1 1> <1 0 0> 0.152 269.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.167 124.6
Au (mp-81) <1 0 0> <0 1 0> 0.176 86.3
ZnO (mp-2133) <1 1 0> <0 1 0> 0.179 182.1
GaSb (mp-1156) <1 0 0> <0 1 0> 0.182 38.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.184 153.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.191 269.9
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.214 335.5
InAs (mp-20305) <1 1 0> <0 1 0> 0.228 268.4
Te2W (mp-22693) <0 1 0> <0 1 0> 0.236 268.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.242 269.9
PbSe (mp-2201) <1 0 0> <0 1 0> 0.247 38.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.249 268.4
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.255 220.5
Al (mp-134) <1 1 0> <0 1 0> 0.256 182.1
GaN (mp-804) <1 0 0> <0 1 0> 0.258 153.4
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.261 335.5
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.262 163.0
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.279 153.4
C (mp-66) <1 1 1> <0 1 0> 0.307 153.4
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.311 335.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.313 210.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.317 269.9
SiC (mp-8062) <1 1 0> <0 1 0> 0.318 134.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
524 206 217 0 0 0
206 541 196 0 0 0
217 196 552 0 0 0
0 0 0 169 0 0
0 0 0 0 253 0
0 0 0 0 0 174
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.7 -0.7 0 0 0
-0.7 2.3 -0.6 0 0 0
-0.7 -0.6 2.3 0 0 0
0 0 0 5.9 0 0
0 0 0 0 4 0
0 0 0 0 0 5.8
Shear Modulus GV
186 GPa
Bulk Modulus KV
317 GPa
Shear Modulus GR
180 GPa
Bulk Modulus KR
317 GPa
Shear Modulus GVRH
183 GPa
Bulk Modulus KVRH
317 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B C Mo_pv
Final Energy/Atom
-9.6379 eV
Corrected Energy
-77.1031 eV
-77.1031 eV = -77.1031 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612644
  • 23188
  • 43318

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)