Final Magnetic Moment1.001 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-2.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.447 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 + MoO2 + Mo |
Band Gap0.755 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 133.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 239.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 237.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 267.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 213.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 239.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 143.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 213.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 186.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 200.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 143.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 293.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 239.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 319.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 143.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 106.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 133.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 159.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 66.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 293.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 346.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 106.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 319.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 200.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 200.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 346.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 200.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 346.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 319.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 239.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 215.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 287.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlWO3 (mvc-3784) | 0.2161 | 0.552 | 3 |
AlSnO3 (mvc-3513) | 0.4413 | 0.430 | 3 |
Li2AgF4 (mp-760817) | 0.6722 | 0.079 | 3 |
NbAg7S6 (mp-676348) | 0.6637 | 0.056 | 3 |
TaAg7S6 (mp-620369) | 0.6606 | 0.007 | 3 |
MgTaBiO5 (mvc-7416) | 0.6315 | 0.066 | 4 |
ZnSnBiO5 (mvc-7468) | 0.7054 | 0.124 | 4 |
MgTiBiO5 (mvc-7422) | 0.6982 | 0.125 | 4 |
MgVBiO5 (mvc-7825) | 0.7050 | 0.058 | 4 |
MgCoBiO5 (mvc-7834) | 0.6277 | 0.201 | 4 |
Bi2O3 (mp-23262) | 0.6742 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Al Mo_pv O |
Final Energy/Atom-6.9938 eV |
Corrected Energy-243.6402 eV
-243.6402 eV = -209.8129 eV (uncorrected energy) - 21.1860 eV (MP Advanced Correction) - 12.6412 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)