Final Magnetic Moment8.000 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-2.516 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + FeF2 + LiF |
Band Gap2.821 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 202.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 349.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 349.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 310.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 310.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 330.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 193.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 38.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 275.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 330.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 55.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 310.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 155.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 220.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 67.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 193.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 193.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 349.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 193.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 193.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 193.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 87.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 310.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 271.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 116.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 134.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.2 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 271.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 271.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 310.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 232.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 349.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 220.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 165.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 193.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 193.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 165.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 116.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 165.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 275.4 |
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 |
---|---|---|---|
Li3Fe3O8 (mp-771621) | 0.2822 | 0.141 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2799 | 0.000 | 3 |
TiZn2O4 (mp-542737) | 0.3016 | 0.030 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2599 | 0.009 | 3 |
Li3FeO3 (mp-770886) | 0.2227 | 0.045 | 3 |
Li2Fe3WO8 (mp-775194) | 0.2448 | 0.025 | 4 |
LiCo2OF3 (mp-849402) | 0.2437 | 0.077 | 4 |
LiMn2OF3 (mp-763785) | 0.1224 | 0.094 | 4 |
Li2Ni3WO8 (mp-772370) | 0.2570 | 0.035 | 4 |
LiNi2OF3 (mp-865134) | 0.2129 | 0.089 | 4 |
Fe3O4 (mp-715491) | 0.3871 | 0.020 | 2 |
Mn3N4 (mp-1080204) | 0.4016 | 0.083 | 2 |
Cr3N4 (mp-1014358) | 0.3790 | 0.099 | 2 |
Fe3O4 (mp-650112) | 0.3798 | 0.041 | 2 |
Fe3O4 (mp-31770) | 0.4187 | 0.020 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.2670 | 0.018 | 5 |
Li4Fe3Ni3(WO8)2 (mp-772358) | 0.2507 | 0.043 | 5 |
Li4Co3Ni3(WO8)2 (mp-764321) | 0.2580 | 0.057 | 5 |
Li4Cr3Fe3(WO8)2 (mp-764089) | 0.2662 | 0.145 | 5 |
Li4Cr3Ni3(WO8)2 (mp-761720) | 0.2601 | 0.051 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6265 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6189 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6261 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6316 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6240 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.6385 eV |
Corrected Energy-182.5515 eV
-182.5515 eV = -157.8784 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 2.8092 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)