material

Mo

ID:

mp-8637

DOI:

10.17188/1309890


Tags: Molybdenum

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
0.426 eV

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

Energy Above Hull / Atom
0.426 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
9.87 g/cm3

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

Decomposes To
Mo
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 0 0> <1 0 0> -1.434 96.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> -1.308 128.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> -1.211 144.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -1.072 128.8
TiO2 (mp-2657) <1 1 1> <1 1 0> -1.019 204.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> -0.784 257.5
Au (mp-81) <1 1 1> <1 0 0> -0.772 241.4
Mg (mp-153) <1 1 1> <1 0 0> -0.741 241.4
C (mp-48) <1 0 1> <1 0 0> -0.731 257.5
Ag (mp-124) <1 1 1> <1 0 0> -0.729 241.4
Ge (mp-32) <1 1 1> <1 0 0> -0.718 289.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.708 321.9
GaAs (mp-2534) <1 1 1> <1 0 0> -0.631 289.7
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.557 289.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.549 128.8
Te2Mo (mp-602) <1 0 0> <1 1 0> -0.538 273.2
AlN (mp-661) <1 0 0> <1 1 0> -0.467 250.4
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.456 68.3
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.454 144.9
CaF2 (mp-2741) <1 1 1> <1 0 0> -0.443 161.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.406 257.5
SiC (mp-11714) <1 1 1> <1 1 0> -0.369 273.2
GaN (mp-804) <1 1 1> <1 0 0> -0.364 241.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.352 91.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> -0.301 159.3
GaP (mp-2490) <1 1 1> <1 0 0> -0.301 161.0
Te2W (mp-22693) <0 0 1> <1 0 0> -0.269 241.4
TiO2 (mp-390) <1 1 1> <1 1 0> -0.258 273.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> -0.209 257.5
ZnO (mp-2133) <1 1 1> <1 1 1> -0.203 223.0
WS2 (mp-224) <1 1 0> <1 1 0> -0.192 159.3
TbScO3 (mp-31119) <1 0 1> <1 1 1> -0.167 55.8
BN (mp-984) <1 0 0> <1 0 0> -0.166 96.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> -0.157 55.8
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.149 96.6
TiO2 (mp-390) <1 0 1> <1 1 0> -0.131 364.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.131 250.4
ZrO2 (mp-2858) <0 1 1> <1 1 0> -0.128 273.2
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.112 209.2
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.098 128.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.092 321.9
YVO4 (mp-19133) <1 1 1> <1 1 0> -0.071 250.4
GaN (mp-804) <1 0 1> <1 1 0> -0.061 113.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.060 128.8
MgF2 (mp-1249) <1 1 1> <1 0 0> -0.059 241.4
SiC (mp-7631) <0 0 1> <1 0 0> -0.053 225.3
SiO2 (mp-6930) <1 0 1> <1 1 1> -0.052 139.4
ZnO (mp-2133) <1 1 0> <1 1 0> -0.052 91.1
GaN (mp-804) <0 0 1> <1 0 0> -0.048 80.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> -0.048 318.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(210) 1.16, 0.07 1.00
(320) 1.39, 0.09 0.00
(321) 1.86, 0.12 0.00
(332) 1.93, 0.12 0.00
(310) 1.99, 0.12 0.00
(111) 2.34, 0.15 0.00
(110) 2.43, 0.15 0.00
(331) 2.56, 0.16 0.00
(100) 2.66, 0.17 0.00
(311) 2.73, 0.17 0.00
(221) 2.97, 0.19 0.00
(322) 3.05, 0.19 0.00
(211) 3.08, 0.19 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.16, 0.07

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 312 312 0 0 0
312 105 312 0 0 0
312 312 105 0 0 0
0 0 0 -7 0 0
0 0 0 0 -7 0
0 0 0 0 0 -7
Compliance Tensor Sij (10-12Pa-1)
-2.8 2.1 2.1 0 0 0
2.1 -2.8 2.1 0 0 0
2.1 2.1 -2.8 0 0 0
0 0 0 -135.1 0 0
0 0 0 0 -135.1 0
0 0 0 0 0 -135.1
Shear Modulus GV
-46 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
-12 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
-29 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
14.52
Poisson's Ratio
0.56

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Mo_pv
Final Energy/Atom
-10.4360 eV
Corrected Energy
-10.4360 eV
-10.4360 eV = -10.4360 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41513

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)