Final Magnetic Moment96.000 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-1.715 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + FeO |
Band Gap1.388 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 312.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 223.1 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 257.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 236.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 246.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 223.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 276.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 312.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 223.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 288.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 246.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 257.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 267.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 236.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 312.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 223.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 276.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 133.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 276.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 223.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 178.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 312.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 312.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 133.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 247.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 223.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 267.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 223.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 315.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.3 |
TeO2 (mp-2125) | <0 0 1> | <1 -1 1> | 228.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 133.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 312.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 312.3 |
MgO (mp-1265) | <1 0 0> | <1 -1 0> | 288.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 312.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 133.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 312.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 312.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 223.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 312.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 223.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 312.3 |
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) | 0.2092 | 0.122 | 3 |
Li4Fe7O12 (mp-763675) | 0.1088 | 0.051 | 3 |
Li4V7O12 (mp-762252) | 0.1300 | 0.037 | 3 |
Li4Cr5O10 (mp-763579) | 0.2145 | 0.035 | 3 |
Li6Fe5O12 (mp-780305) | 0.2016 | 0.212 | 3 |
Li4Fe2Ni5O12 (mp-762761) | 0.1523 | 0.235 | 4 |
Li4Mn2Ni5O12 (mp-762588) | 0.1590 | 0.049 | 4 |
Li4Cr2Fe5O12 (mp-850397) | 0.0997 | 1.657 | 4 |
Li4V2Fe5O12 (mp-762682) | 0.1648 | 0.412 | 4 |
Li4Cr2Ni5O12 (mp-780901) | 0.1199 | 0.123 | 4 |
Fe10O11 (mp-764330) | 0.1669 | 0.057 | 2 |
Fe11O12 (mp-705417) | 0.1091 | 0.050 | 2 |
Fe9O10 (mp-763441) | 0.1784 | 0.350 | 2 |
Fe21O23 (mp-706875) | 0.0862 | 0.055 | 2 |
Fe10O11 (mp-705555) | 0.1130 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4563 | 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-6.6754 eV |
Corrected Energy-400.8358 eV
-400.8358 eV = -320.4195 eV (uncorrected energy) - 62.8590 eV (MP Advanced Correction) - 17.5572 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)