Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.791 eVThe 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO3 |
Band Gap1.055 eVIn 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. |
Hermann MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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 |
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Explore more synthesis descriptions for materials of composition MoO3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv O |
Final Energy/Atom-6.6577 eV |
Corrected Energy-122.3988 eV
-122.3988 eV = -106.5230 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 1.7518 eV (MP Anion Correction)
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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)