Final Magnetic Moment50.000 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-1.681 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density5.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + FeO |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 251.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 251.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 251.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 251.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 167.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 251.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 251.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 251.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 251.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 106.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 251.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 179.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 83.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 167.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 106.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 251.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 251.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 167.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 251.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 179.8 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 251.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 106.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 106.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 83.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 167.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 251.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 144.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 251.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 135.3 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 144.9 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 144.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 251.0 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 106.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 251.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 251.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 167.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 251.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 251.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 251.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 106.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 251.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 167.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 167.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 251.0 |
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 |
---|---|---|---|
Li9Co9O17 (mp-735506) | 0.2555 | 0.122 | 3 |
Li4Fe7O12 (mp-763675) | 0.2161 | 0.051 | 3 |
Li4V7O12 (mp-762252) | 0.2127 | 0.037 | 3 |
Li4Cr5O10 (mp-763579) | 0.2155 | 0.035 | 3 |
Sc(TiN)9 (mp-37808) | 0.2088 | 0.000 | 3 |
Li4Fe2Ni5O12 (mp-762761) | 0.2570 | 0.235 | 4 |
Li4Mn2Ni5O12 (mp-762588) | 0.2701 | 0.049 | 4 |
Li4Cr2Fe5O12 (mp-850397) | 0.2193 | 1.657 | 4 |
Li4V5(FeO6)2 (mp-850103) | 0.2639 | 0.531 | 4 |
Li4Cr2Ni5O12 (mp-780901) | 0.2245 | 0.123 | 4 |
Fe11O12 (mp-705417) | 0.1656 | 0.050 | 2 |
Fe14O15 (mp-764417) | 0.1708 | 0.059 | 2 |
Fe13O14 (mp-705414) | 0.1757 | 0.072 | 2 |
Ni9O10 (mp-656884) | 0.2010 | 0.047 | 2 |
Fe23O25 (mp-705553) | 0.1986 | 0.051 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6061 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.6426 eV |
Corrected Energy-207.9916 eV
-207.9916 eV = -166.0659 eV (uncorrected energy) - 32.7960 eV (MP Advanced Correction) - 9.1298 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)