Final Magnetic Moment5.999 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-2.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.288 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Al2O3 |
Band Gap1.586 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
CdTe (mp-406) | <1 0 0> | <1 0 0> | 88.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 124.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 249.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 88.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 153.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 249.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 176.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 124.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 153.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 176.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 88.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 124.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 124.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 265.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 265.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 153.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 153.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 249.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 153.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 249.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 124.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 153.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 88.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 249.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 265.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 153.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 153.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 249.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 265.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 124.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 153.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 249.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 88.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 88.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 265.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 124.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 153.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 265.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 249.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 249.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 124.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 265.0 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 265.0 |
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 |
---|---|---|---|
La2Ce2O7 (mp-755450) | 0.0581 | 0.010 | 3 |
Tl2Pb2O7 (mp-755108) | 0.0159 | 0.072 | 3 |
Lu2Pt2O7 (mp-753414) | 0.0341 | 0.000 | 3 |
Tb2Nb2O7 (mp-754174) | 0.0582 | 0.092 | 3 |
Dy2Nb2O7 (mp-754120) | 0.0007 | 0.092 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.7222 | 0.000 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.7147 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.7076 | 0.000 | 4 |
Ca2Ta2O6F (mp-14560) | 0.4092 | 0.076 | 4 |
GdTi2CdO6F (mp-695048) | 0.6744 | 0.142 | 5 |
YTi2CdO6F (mp-686765) | 0.6877 | 0.142 | 5 |
YbTi2CdO6F (mp-677010) | 0.6872 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.6987 | 0.159 | 5 |
EuTi2CdO6F (mp-684730) | 0.7064 | 0.359 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Al O |
Final Energy/Atom-7.0100 eV |
Corrected Energy-170.7751 eV
-170.7751 eV = -154.2196 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)