Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.595 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.385 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Li2SnO3 + SnO2 + Fe2O3 |
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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 222.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 222.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 285.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 283.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 222.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 285.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 283.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 222.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 266.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 285.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 349.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 283.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 94.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 127.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 283.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 349.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 285.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 285.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 349.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 222.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 222.2 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 94.4 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 157.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 95.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 285.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 349.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 222.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 158.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 349.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 154.0 |
C (mp-66) | <1 1 1> | <1 0 1> | 283.2 |
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 |
---|---|---|---|
MgAl2O4 (mp-34330) | 0.1374 | 0.051 | 3 |
MgAl2O4 (mp-531793) | 0.1562 | 0.048 | 3 |
MgMn2O4 (mvc-9980) | 0.1547 | 0.228 | 3 |
MgAl2O4 (mp-33335) | 0.1564 | 0.041 | 3 |
Li(FeO2)2 (mp-770095) | 0.0881 | 0.081 | 3 |
Li2Fe3NiO8 (mp-771111) | 0.1357 | 0.159 | 4 |
Li2Fe3CuO8 (mp-764406) | 0.1190 | 0.092 | 4 |
Li2Mn3SnO8 (mp-773330) | 0.1263 | 0.098 | 4 |
Li2Fe3CoO8 (mp-771098) | 0.1138 | 0.119 | 4 |
Li2V3FeO8 (mp-773994) | 0.1117 | 0.069 | 4 |
Fe3O4 (mp-715491) | 0.3097 | 0.017 | 2 |
In3S4 (mp-556597) | 0.3119 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.2872 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3126 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.3170 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.2456 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2253 | 0.014 | 5 |
Li4Cr3Co3(SbO8)2 (mp-762055) | 0.2442 | 0.084 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2359 | 1.173 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2174 | 0.069 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6974 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6996 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7045 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6996 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7021 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sn_d O |
Final Energy/Atom-5.8091 eV |
Corrected Energy-95.1448 eV
-95.1448 eV = -81.3275 eV (uncorrected energy) - 8.1990 eV (MP Advanced Correction) - 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)