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 OrderingUnknown |
Formation Energy / Atom-0.957 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.835 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 301.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 301.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 301.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 181.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 181.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 301.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 301.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 301.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 241.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 301.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 301.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 120.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 181.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 241.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 241.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 241.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 241.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 181.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 181.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 301.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 301.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 241.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 241.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 301.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 301.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 301.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 181.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 301.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 301.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 241.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 120.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 301.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 301.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 241.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 60.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 301.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 301.6 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 301.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 60.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 301.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 301.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 60.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 301.6 |
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 |
---|---|---|---|
Li2Fe3O3F5 (mp-849525) | 0.5008 | 0.097 | 4 |
Li7Y7Zr9S32 (mp-767467) | 0.3629 | 0.000 | 4 |
Li7Mn10Cr6O32 (mp-769505) | 0.5356 | 0.000 | 4 |
Li6Mn3Sb3O16 (mp-771477) | 0.5773 | 0.072 | 4 |
Li3Mn5Cr3O16 (mp-775496) | 0.5322 | 0.000 | 4 |
Co29O40 (mp-705563) | 0.4581 | 0.120 | 2 |
Co23O32 (mp-705564) | 0.4312 | 0.068 | 2 |
Al2Se3 (mp-685120) | 0.1281 | 0.024 | 2 |
Co2S3 (mp-684732) | 0.3786 | 0.028 | 2 |
Al2S3 (mp-684638) | 0.0960 | 0.004 | 2 |
AlCr3O6 (mvc-16225) | 0.3629 | 0.068 | 3 |
AlV3O6 (mvc-16224) | 0.3596 | 0.148 | 3 |
Li10Mg7Cl24 (mp-530738) | 0.2972 | 0.003 | 3 |
Li4Mn3Cl10 (mp-531376) | 0.2610 | 0.001 | 3 |
Cr9In7S24 (mp-676500) | 0.3823 | 0.015 | 3 |
Li4Ti3Cr3(SbO8)2 (mp-762542) | 0.5693 | 0.052 | 5 |
Li4Mn3Co2Sb3O16 (mp-851031) | 0.5849 | 0.068 | 5 |
Li4Mn2Nb3V3O16 (mp-762830) | 0.5858 | 0.067 | 5 |
Li4Nb3V3(CoO8)2 (mp-763698) | 0.5758 | 0.099 | 5 |
Li4Nb3V3(SbO8)2 (mp-776001) | 0.5908 | 0.096 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7094 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.6847 | 0.016 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7231 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7357 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7309 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: S In_d |
Final Energy/Atom-4.1241 eV |
Corrected Energy-180.8863 eV
-180.8863 eV = -164.9632 eV (uncorrected energy) - 15.9230 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)