material

MoO3

ID:

mvc-14941

DOI:

10.17188/1319332


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
-2.013 eV

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

Energy Above Hull / Atom
0.010 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
2.001 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.006 264.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.009 175.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.010 322.9
AlN (mp-661) <1 0 0> <1 1 0> 0.010 234.6
BN (mp-984) <0 0 1> <0 0 1> 0.013 146.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.014 260.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.020 117.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.022 234.9
C (mp-48) <1 0 1> <0 0 1> 0.022 322.9
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.023 306.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.025 234.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.025 260.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.031 42.4
Si (mp-149) <1 1 0> <1 0 0> 0.031 42.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.031 42.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.031 146.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.031 195.4
BN (mp-984) <1 0 0> <1 1 0> 0.032 58.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.033 293.2
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.033 212.1
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.034 210.5
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.036 153.4
Ni (mp-23) <1 0 0> <1 1 1> 0.037 260.6
Al (mp-134) <1 0 0> <0 1 1> 0.038 306.8
Cu (mp-30) <1 1 1> <0 1 0> 0.038 336.8
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.038 195.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.041 264.2
BN (mp-984) <1 1 0> <1 0 0> 0.047 169.7
AlN (mp-661) <0 0 1> <0 1 1> 0.047 51.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.049 212.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.050 212.1
InSb (mp-20012) <1 1 1> <0 1 1> 0.051 153.4
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.051 252.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.052 84.8
BN (mp-984) <1 0 1> <0 0 1> 0.054 322.9
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.054 234.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.054 84.8
CdTe (mp-406) <1 1 1> <0 1 1> 0.056 153.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.056 169.7
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.057 51.1
C (mp-66) <1 1 1> <0 1 0> 0.058 336.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.059 127.2
C (mp-48) <1 0 0> <1 1 0> 0.060 58.6
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.061 260.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.063 212.1
C (mp-48) <0 0 1> <0 0 1> 0.064 205.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.064 336.8
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.065 210.5
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.065 234.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.065 264.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 23 34 -0 -0 7
23 65 -0 -0 0 1
34 -0 112 -0 -0 2
-0 -0 -0 11 6 0
-0 0 -0 6 42 -0
7 1 2 0 -0 47
Compliance Tensor Sij (10-12Pa-1)
25.1 -8.7 -7.5 0 0 -3.2
-8.7 18.4 2.7 0.2 0 0.9
-7.5 2.7 11.2 0 0 0.6
0 0.2 0 95.3 -13.2 0
0 0 0 -13.2 25.6 0.1
-3.2 0.9 0.6 0 0.1 21.7
Shear Modulus GV
32 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
2.57
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv O
Final Energy/Atom
-7.0212 eV
Corrected Energy
-134.8907 eV
-134.8907 eV = -112.3393 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)