material

MoO3

ID:

mp-705538

DOI:

10.17188/1285992


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.215 eV

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

Energy Above Hull / Atom
0.808 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
4.18 g/cm3

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

Decomposes To
MoO3
Band Gap
0.520 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
Pc [7]
Hall
P 2yc
Point Group
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <1 1 0> <0 0 1> 0.003 209.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.012 211.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 1> 0.017 114.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.021 211.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.021 149.8
GaN (mp-804) <0 0 1> <0 0 1> 0.021 89.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.023 228.7
Ni (mp-23) <1 1 0> <0 1 0> 0.023 296.5
TePb (mp-19717) <1 0 0> <0 1 1> 0.023 259.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.024 149.8
Te2W (mp-22693) <0 0 1> <1 1 -1> 0.026 312.1
AlN (mp-661) <1 1 1> <1 0 1> 0.031 57.2
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.031 259.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.032 329.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.037 119.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.041 207.5
CdS (mp-672) <1 1 0> <0 1 0> 0.044 296.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.047 253.8
BN (mp-984) <1 1 1> <1 0 0> 0.056 169.2
SiC (mp-11714) <1 0 1> <1 0 1> 0.058 228.7
C (mp-66) <1 0 0> <1 0 1> 0.062 114.4
PbS (mp-21276) <1 0 0> <1 0 1> 0.076 285.9
C (mp-48) <0 0 1> <0 0 1> 0.078 239.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 1> 0.084 114.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.086 211.5
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.088 285.9
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.090 229.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.092 169.2
C (mp-48) <1 1 0> <1 0 0> 0.093 169.2
InP (mp-20351) <1 0 0> <1 0 1> 0.096 285.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.096 228.7
C (mp-66) <1 1 0> <1 1 0> 0.097 179.6
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.098 127.1
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.100 259.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.101 149.8
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.105 155.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.108 169.2
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.111 249.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.113 209.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.119 57.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.119 89.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.119 269.6
TiO2 (mp-390) <0 0 1> <1 0 1> 0.120 57.2
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.126 259.4
Si (mp-149) <1 1 1> <1 0 0> 0.134 211.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.135 285.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.140 211.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.143 149.8
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.145 137.6
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.145 284.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 2 27 0 -14 0
2 177 117 0 -3 0
27 117 217 0 -10 0
0 0 0 119 0 13
-14 -3 -10 0 33 0
0 0 0 13 0 28
Compliance Tensor Sij (10-12Pa-1)
8.3 0.8 -1.4 0 3.1 0
0.8 8.8 -4.9 0 -0.4 0
-1.4 -4.9 7.5 0 1.3 0
0 0 0 8.8 0 -4.1
3.1 -0.4 1.3 0 31.8 0
0 0 0 -4.1 0 37.2
Shear Modulus GV
61 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
2.48
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
16
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv O
Final Energy/Atom
-6.6400 eV
Corrected Energy
-128.7915 eV
-128.7915 eV = -106.2401 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)