material

BMo

ID:

mp-999198

DOI:

10.17188/1317505


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
-0.483 eV

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

Energy Above Hull / Atom
0.009 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
8.47 g/cm3

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

Decomposes To
BMo
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]
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.046 156.7
GaTe (mp-542812) <0 0 1> <1 1 0> 0.068 225.6
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.092 303.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.092 216.5
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.106 259.1
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.129 86.4
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.133 342.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.137 211.5
KCl (mp-23193) <1 1 0> <0 1 1> 0.144 57.6
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.144 264.4
C (mp-48) <1 1 0> <1 0 0> 0.146 132.2
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.151 303.7
ZnO (mp-2133) <1 0 0> <0 1 0> 0.155 156.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.163 117.3
GaP (mp-2490) <1 1 0> <0 1 1> 0.171 86.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.173 216.5
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.179 127.3
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.184 127.3
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.187 274.3
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.193 284.1
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.194 244.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.199 264.4
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.222 135.3
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.228 107.7
C (mp-48) <0 0 1> <0 1 0> 0.228 78.4
SiC (mp-8062) <1 1 0> <0 1 0> 0.231 137.1
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.236 225.6
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.237 141.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.254 186.1
CaCO3 (mp-3953) <1 1 0> <1 0 1> 0.260 151.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.272 137.1
KCl (mp-23193) <1 1 1> <1 1 0> 0.275 141.0
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.281 141.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.313 135.3
C (mp-66) <1 0 0> <0 1 0> 0.315 166.5
Ge (mp-32) <1 0 0> <0 1 0> 0.316 166.5
LaF3 (mp-905) <0 0 1> <1 1 0> 0.328 225.6
InP (mp-20351) <1 1 0> <1 0 1> 0.332 151.4
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.355 244.9
CdS (mp-672) <1 1 0> <0 1 0> 0.356 303.7
GaAs (mp-2534) <1 0 0> <0 1 0> 0.357 166.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.361 244.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.363 253.8
CdS (mp-672) <1 0 1> <1 0 0> 0.370 132.2
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.371 297.7
Te2W (mp-22693) <0 1 0> <0 1 0> 0.372 274.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.381 156.7
LaF3 (mp-905) <1 1 0> <0 1 0> 0.384 274.3
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.387 68.6
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.388 253.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
521 209 185 0 0 0
209 513 203 0 0 0
185 203 555 0 0 -0
0 0 0 199 0 0
0 0 0 0 230 0
0 0 -0 0 0 204
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.8 -0.5 0 0 0
-0.8 2.5 -0.7 0 0 0
-0.5 -0.7 2.2 0 0 0
0 0 0 5 0 0
0 0 0 0 4.3 0
0 0 0 0 0 4.9
Shear Modulus GV
193 GPa
Bulk Modulus KV
309 GPa
Shear Modulus GR
189 GPa
Bulk Modulus KR
309 GPa
Shear Modulus GVRH
191 GPa
Bulk Modulus KVRH
309 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: B Mo_pv
Final Energy/Atom
-9.2539 eV
Corrected Energy
-37.0155 eV
-37.0155 eV = -37.0155 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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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)