Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.842 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.295 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. |
Density4.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO2 |
Band Gap0.853 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 274.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 126.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 274.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 308.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 308.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 342.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 134.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 171.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 240.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 308.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 253.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 342.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 274.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 240.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 308.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 68.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 137.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 274.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 256.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 274.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 137.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 171.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 240.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 308.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 342.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 135.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 274.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 240.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 308.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 308.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 342.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 342.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 274.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 342.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 342.9 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 240.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 308.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 205.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 342.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 308.6 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al4(FeO4)3 (mvc-13141) | 0.5091 | 0.513 | 3 |
Al4(FeO4)3 (mvc-14999) | 0.5048 | 0.164 | 3 |
Al4(CoO4)3 (mvc-14109) | 0.5229 | 0.288 | 3 |
Al4(FeO4)3 (mvc-15002) | 0.5147 | 0.162 | 3 |
Ti12Fe5O32 (mp-773987) | 0.5216 | 0.108 | 3 |
Li2V4P4O15 (mp-765082) | 0.6100 | 0.061 | 4 |
LiMnPO5 (mp-761606) | 0.6822 | 0.128 | 4 |
KNi3As3O11 (mp-565287) | 0.6902 | 0.000 | 4 |
TaAl(WO4)2 (mvc-781) | 0.5269 | 0.297 | 4 |
FeO2 (mvc-13181) | 0.3194 | 0.757 | 2 |
FeO2 (mvc-12063) | 0.2998 | 0.842 | 2 |
CrO2 (mvc-5295) | 0.3045 | 0.200 | 2 |
TiO2 (mvc-4715) | 0.3481 | 0.179 | 2 |
MnO2 (mvc-6353) | 0.3808 | 0.246 | 2 |
Li2V3P4(HO4)4 (mp-850076) | 0.6427 | 0.033 | 5 |
Li2Mn3P4(HO4)4 (mp-778628) | 0.6695 | 0.325 | 5 |
Li2Fe3P4(HO4)4 (mp-850031) | 0.6606 | 0.180 | 5 |
Explore more synthesis descriptions for materials of composition MoO2.
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-7.1111 eV |
Corrected Energy-420.3021 eV
-420.3021 eV = -341.3329 eV (uncorrected energy) - 56.4960 eV (MP Advanced Correction) - 22.4733 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)