material

MoO3
ID:

mvc-12752
DOI:

10.17188/1318634

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
NM
Formation Energy / Atom
-1.952 eV

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

Energy Above Hull / Atom
0.066 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
4.44 g/cm3

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

Decomposes To
MoO3
Band Gap
0.559 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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]
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 147.3
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 49.1
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 142.6
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 119.9
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 245.4
AlN (mp-661) <1 0 1> <0 1 0> 199.8
AlN (mp-661) <0 0 1> <0 0 1> 85.6
AlN (mp-661) <1 0 0> <0 0 1> 171.1
AlN (mp-661) <1 1 0> <0 1 0> 79.9
AlN (mp-661) <1 1 1> <0 1 1> 196.4
GaN (mp-804) <1 0 0> <0 0 1> 85.6
GaN (mp-804) <1 0 1> <0 1 0> 279.7
GaN (mp-804) <1 1 0> <0 1 0> 119.9
GaN (mp-804) <1 1 1> <1 0 0> 325.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 284.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 81.4
SiO2 (mp-6930) <1 1 1> <0 1 0> 159.8
KCl (mp-23193) <1 0 0> <0 1 1> 245.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 119.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 40.7
CeO2 (mp-20194) <1 1 1> <0 1 0> 199.8
GaAs (mp-2534) <1 0 0> <0 0 1> 256.7
BaF2 (mp-1029) <1 1 0> <0 1 0> 159.8
InAs (mp-20305) <1 1 0> <0 1 0> 159.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 256.7
GaN (mp-804) <0 0 1> <0 0 1> 256.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 142.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 244.1
CdS (mp-672) <0 0 1> <0 1 0> 279.7
CdS (mp-672) <1 0 0> <1 0 1> 248.4
SiO2 (mp-6930) <1 0 1> <0 0 1> 256.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 142.6
KCl (mp-23193) <1 1 0> <0 1 0> 119.9
KCl (mp-23193) <1 1 1> <0 1 1> 147.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 122.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 85.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 162.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 256.7
LiF (mp-1138) <1 0 0> <0 0 1> 256.7
Te2W (mp-22693) <0 0 1> <0 1 1> 196.4
Te2W (mp-22693) <0 1 0> <0 1 0> 159.8
InAs (mp-20305) <1 1 1> <0 1 0> 319.6
ZnSe (mp-1190) <1 1 1> <0 1 1> 343.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 199.7
TePb (mp-19717) <1 0 0> <1 1 0> 228.1
TePb (mp-19717) <1 1 0> <0 1 0> 119.9
Te2Mo (mp-602) <1 0 1> <0 1 0> 279.7
CdS (mp-672) <1 0 1> <1 1 0> 342.1
Ag (mp-124) <1 0 0> <0 0 1> 142.6
GaSe (mp-1943) <1 0 1> <0 1 0> 279.7
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.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbO2F (mp-39025) 0.1550 0.124 3
ZrFeF6 (mp-608338) 0.0842 0.174 3
MoIrO6 (mvc-5828) 0.1066 0.018 3
NbFeF6 (mp-610821) 0.1706 0.117 3
IrWO6 (mvc-5889) 0.1107 0.026 3
Cs2LiAl3F12 (mp-13634) 0.7225 0.000 4
WO3 (mvc-5096) 0.1747 0.005 2
MnF3 (mp-617230) 0.1146 0.204 2
TiF3 (mp-562468) 0.1555 0.002 2
WO3 (mp-771798) 0.1834 0.005 2
AlF3 (mp-468) 0.1466 0.000 2
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
-6.9651 eV
Corrected Energy
-132.4935 eV
Uncorrected energy = -111.4415 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV Corrected energy = -132.4935 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)