material

BMo

ID:

mp-1890

DOI:

10.17188/1193603


Tags: Molybdenum boride (1/1) - delta Molybdenum boride (1/1) Molydenum boride (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
-0.492 eV

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

Energy Above Hull / Atom
0.000 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
Stable
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
AlN (mp-661) <1 0 0> <0 0 1> 0.003 78.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 88.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.012 88.3
Ni (mp-23) <1 0 0> <0 0 1> 0.017 49.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.019 245.2
C (mp-48) <1 1 0> <1 0 0> 0.020 267.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.021 206.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.024 88.3
InP (mp-20351) <1 0 0> <0 0 1> 0.029 176.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.033 156.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.033 156.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.034 127.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.046 39.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.061 127.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.068 196.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.081 274.6
AlN (mp-661) <1 0 1> <0 0 1> 0.096 107.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.099 274.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.103 127.5
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.106 137.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.123 274.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.136 267.1
Al (mp-134) <1 1 0> <0 0 1> 0.143 255.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.166 206.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.168 39.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.172 304.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.181 186.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.188 245.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.208 255.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.210 245.2
Cu (mp-30) <1 1 1> <0 0 1> 0.215 156.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.216 98.1
AlN (mp-661) <0 0 1> <0 0 1> 0.239 68.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.245 39.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.254 186.4
Au (mp-81) <1 0 0> <0 0 1> 0.255 88.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.257 117.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.260 137.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.263 29.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.265 274.6
C (mp-66) <1 1 1> <0 0 1> 0.278 156.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.294 313.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.305 313.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.314 156.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.318 39.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.319 127.5
C (mp-48) <0 0 1> <0 0 1> 0.321 196.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.328 206.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.342 186.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.353 274.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
548 202 189 0 0 0
202 548 189 0 0 0
189 189 548 0 0 0
0 0 0 208 0 0
0 0 0 0 208 0
0 0 0 0 0 235
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.6 -0.6 0 0 0
-0.6 2.3 -0.6 0 0 0
-0.6 -0.6 2.2 0 0 0
0 0 0 4.8 0 0
0 0 0 0 4.8 0
0 0 0 0 0 4.3
Shear Modulus GV
201 GPa
Bulk Modulus KV
311 GPa
Shear Modulus GR
199 GPa
Bulk Modulus KR
311 GPa
Shear Modulus GVRH
200 GPa
Bulk Modulus KVRH
311 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B Mo_pv
Final Energy/Atom
-9.2628 eV
Corrected Energy
-74.1020 eV
-74.1020 eV = -74.1020 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24280
  • 614793
  • 614808

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)