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 OrderingNM |
Formation Energy / Atom-3.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO + Ti2O3 + Al2O3 |
Band Gap0.000 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] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <1 0 0> | 279.9 |
Al (mp-134) | <1 0 0> | <1 1 1> | 242.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 209.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 140.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 296.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 70.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 99.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 279.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 209.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 70.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 99.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 242.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 209.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 70.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 242.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 279.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 279.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 70.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 121.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 121.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 296.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 121.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 197.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 279.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 279.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 279.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 70.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 296.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 209.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 279.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 296.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 279.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 99.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 121.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 209.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 279.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 140.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 279.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 296.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 279.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 121.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 279.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 70.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 99.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 121.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 279.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 296.9 |
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 |
---|---|---|---|
LiAg2F4 (mp-753385) | 0.0529 | 0.083 | 3 |
Co2GeO4 (mp-18758) | 0.0695 | 0.000 | 3 |
Fe2GeO4 (mp-24969) | 0.0454 | 0.000 | 3 |
Ti2AlO4 (mvc-11532) | 0.0250 | 0.064 | 3 |
Mn2AlO4 (mvc-11435) | 0.0512 | 0.121 | 3 |
LiVNiO4 (mp-771631) | 0.1078 | 0.001 | 4 |
Li7V6Ni5O24 (mp-769574) | 0.1816 | 0.013 | 4 |
LiMnVO4 (mp-861571) | 0.1926 | 0.024 | 4 |
LiVFeO4 (mp-773535) | 0.1905 | 0.016 | 4 |
LiVCoO4 (mp-768046) | 0.1075 | 0.000 | 4 |
Fe3O4 (mp-715490) | 0.2480 | 0.000 | 2 |
Fe3O4 (mp-567124) | 0.2754 | 0.017 | 2 |
Fe3O4 (mp-715558) | 0.2695 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.2725 | 0.781 | 2 |
Fe3O4 (mp-715811) | 0.2707 | 0.037 | 2 |
Li2Cr2FeSbO8 (mp-861530) | 0.4311 | 0.802 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.4298 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.4245 | 1.173 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.4304 | 0.197 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.4178 | 0.871 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6062 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5981 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6026 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6093 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5970 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al O |
Final Energy/Atom-8.3966 eV |
Corrected Energy-123.1711 eV
-123.1711 eV = -117.5528 eV (uncorrected energy) - 5.6183 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)