material

MoO3
ID:

mp-685156

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
FiM
Formation Energy / Atom
-1.228 eV

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

Energy Above Hull / Atom
0.791 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
1.055 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFe2F9 (mp-776905) 0.5975 0.317 3
Mo(HO2)2 (mp-625551) 0.6837 0.138 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/ejoc.200600980
A 16 wt-% MoO3/Al2O3 catalyst was prepared on a -Al2O3 support (Condea, Germany) [BET surface area: 280 m2g1, total pore volume: 0.7 mLg1, total acidity: 0.31 mmolg1 (strong)] by an incipient w [...]
10.1007/bf01119761
MoO3/Al2O3 systems have been prepared by calcining at 770 K alumina impregnated with ammonium heptamolybdate (aq), or by calcining molybdena/alumina mixtures at 770 K. Surface polymolybdates have been [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MoO3.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv O
Final Energy/Atom
-6.6577 eV
Corrected Energy
-121.2630 eV
Uncorrected energy = -106.5230 eV Composition-based energy adjustment (-0.161 eV/atom x 12.0 atoms) = -1.9320 eV Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV Corrected energy = -121.2630 eV

Detailed input parameters and outputs for all calculations

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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)