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 OrderingNM |
Formation Energy / Atom-2.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.178 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SO4 + FeSO4 |
Band Gap3.949 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 260.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 128.8 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 262.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 262.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 87.4 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 156.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 128.8 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 262.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 87.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 155.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 260.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 174.8 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 128.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 87.4 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 155.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 156.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 156.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 87.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 174.8 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 260.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 87.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 87.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 156.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 130.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 156.9 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 262.2 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 128.8 |
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 |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.3429 | 0.016 | 3 |
Mn3(PO4)2 (mp-771843) | 0.3452 | 0.001 | 3 |
Ni4P2O9 (mp-771899) | 0.4383 | 0.037 | 3 |
Mg3(PO4)2 (mp-560623) | 0.3948 | 0.014 | 3 |
Fe3(PO4)2 (mp-19346) | 0.3328 | 0.581 | 3 |
Li2V(SO4)2 (mp-762865) | 0.0581 | 0.087 | 4 |
Li2Mn(SO4)2 (mp-762832) | 0.0746 | 0.206 | 4 |
Li2Co(SO4)2 (mp-853229) | 0.0535 | 0.071 | 4 |
Li2Cr(SO4)2 (mp-853225) | 0.2531 | 0.142 | 4 |
Li2Ni(SO4)2 (mp-578763) | 0.0649 | 0.051 | 4 |
LiFeSO4F (mp-943492) | 0.3655 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.3465 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.3583 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.3731 | 0.001 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.4102 | 0.219 | 5 |
Li2VCrP2(HO5)2 (mp-767127) | 0.7204 | 0.050 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5594 | 0.008 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.7226 | 0.237 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.7327 | 0.124 | 6 |
LiVCrP2(HO5)2 (mp-765067) | 0.7213 | 0.213 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv S O |
Final Energy/Atom-5.9540 eV |
Corrected Energy-696.6456 eV
-696.6456 eV = -619.2197 eV (uncorrected energy) - 55.5619 eV (MP Anion Correction) - 21.8640 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)