Final Magnetic Moment7.976 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-2.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe(SbO2)2 + LiFeSbO4 + Li2TiO3 + TiFeO3 + LiSbO3 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 249.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 273.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 200.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 66.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 267.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 267.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 300.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 240.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 211.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 91.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 200.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 267.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 267.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 180.2 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 211.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 180.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 267.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 211.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 267.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 180.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 273.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 267.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 200.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 139.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 180.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 91.0 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 211.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 267.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 133.5 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 267.0 |
C (mp-48) | <1 0 0> | <0 1 1> | 249.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 300.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 300.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 267.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 267.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 240.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 211.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 66.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 300.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 300.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 267.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 267.0 |
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 |
---|---|---|---|
Mg(BiO2)2 (mvc-5121) | 0.4304 | 0.143 | 3 |
Mg(MoO2)2 (mvc-6124) | 0.4624 | 0.200 | 3 |
Mg(BiO2)2 (mvc-4648) | 0.4826 | 0.154 | 3 |
CaMn2O4 (mvc-10378) | 0.4200 | 0.628 | 3 |
Ca(FeO2)2 (mvc-10385) | 0.4238 | 1.056 | 3 |
Li4Fe5Sb3O16 (mp-770140) | 0.3787 | 0.040 | 4 |
Li4Nb3Fe5O16 (mp-770110) | 0.3197 | 0.078 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.3866 | 0.230 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.3433 | 0.111 | 4 |
Li4Co5Te3O16 (mp-781593) | 0.3260 | 0.101 | 4 |
Si3N4 (mp-641539) | 0.7161 | 0.288 | 2 |
P4Ru (mp-27173) | 0.7154 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.6881 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.7430 | 0.227 | 2 |
Li4Mn3V2Sb3O16 (mp-775695) | 0.1869 | 0.382 | 5 |
Li4Mn3Nb3(FeO8)2 (mp-762415) | 0.1775 | 0.102 | 5 |
Li4Ti2Co3Sb3O16 (mp-775578) | 0.1286 | 0.077 | 5 |
Li4V2Ni3Sb3O16 (mp-775495) | 0.1882 | 0.061 | 5 |
Li4Ti2Ni3Sb3O16 (mp-853185) | 0.2323 | 0.071 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv Sb O |
Final Energy/Atom-6.6192 eV |
Corrected Energy-409.5440 eV
-409.5440 eV = -370.6727 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.3980 eV (MP Advanced 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)