material

MoO3

ID:

mp-715463

DOI:

10.17188/1286675


Tags: Molybdenum oxide - II, HT

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
-1.985 eV

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

Energy Above Hull / Atom
0.039 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
4.43 g/cm3

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

Decomposes To
MoO3
Band Gap
1.680 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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:
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> <1 0 0> 225.6
DyScO3 (mp-31120) <1 1 1> <1 1 -1> 283.5
InP (mp-20351) <1 0 0> <1 0 0> 141.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 253.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 112.8
TbScO3 (mp-31119) <1 1 1> <1 1 -1> 283.5
BN (mp-984) <0 0 1> <0 1 0> 114.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 173.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 56.4
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 162.0
WSe2 (mp-1821) <0 0 1> <1 1 -1> 162.0
GaN (mp-804) <1 1 0> <1 1 -1> 202.5
TePb (mp-19717) <1 1 0> <1 0 1> 243.3
ZnO (mp-2133) <1 0 0> <1 1 -1> 121.5
GaN (mp-804) <1 0 1> <1 0 1> 208.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 253.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 253.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 160.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 133.1
Al2O3 (mp-1143) <1 0 1> <1 1 -1> 324.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 139.0
AlN (mp-661) <1 1 1> <1 1 -1> 202.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 281.3
MgO (mp-1265) <1 1 0> <1 1 -1> 202.5
Te2W (mp-22693) <0 0 1> <0 1 0> 200.5
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 207.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 112.8
CdS (mp-672) <1 1 1> <1 1 0> 160.8
Al2O3 (mp-1143) <1 0 0> <0 0 1> 251.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 160.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 160.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 225.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 160.8
C (mp-48) <1 1 1> <0 0 1> 236.7
NdGaO3 (mp-3196) <1 0 0> <1 0 -1> 85.9
YVO4 (mp-19133) <1 1 0> <0 1 0> 200.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 160.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 281.1
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 243.3
CdTe (mp-406) <1 0 0> <1 0 1> 173.8
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 253.8
InSb (mp-20012) <1 0 0> <1 0 1> 173.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 80.4
AlN (mp-661) <1 0 0> <1 0 1> 139.0
GdScO3 (mp-5690) <1 1 1> <1 1 -1> 283.5
ZnTe (mp-2176) <1 1 1> <1 0 0> 338.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 141.0
PbSe (mp-2201) <1 0 0> <1 0 1> 347.5
C (mp-66) <1 0 0> <1 0 0> 112.8
ZnO (mp-2133) <0 0 1> <1 1 -1> 162.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 10 10 0 1 0
10 208 39 0 -1 0
10 39 142 0 4 0
0 0 0 55 0 -0
1 -1 4 0 16 0
0 0 0 -0 0 15
Compliance Tensor Sij (10-12Pa-1)
144.8 -5.8 -8.3 0 -10.2 0
-5.8 5.3 -1.1 0 1.2 0
-8.3 -1.1 8 0 -1.4 0
0 0 0 18.3 0 0.2
-10.2 1.2 -1.4 0 63.7 0
0 0 0 0.2 0 65.7
Shear Modulus GV
37 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
14.77
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
36
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv O
Final Energy/Atom
-6.9924 eV
Corrected Energy
-67.2147 eV
-67.2147 eV = -55.9390 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80577
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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)