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-2.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnSO4 + Li2SO4 |
Band Gap3.725 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 258.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 258.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 258.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 258.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 86.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 258.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 258.7 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 258.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 86.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 86.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 258.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 258.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 86.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 86.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 258.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 86.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 258.7 |
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 |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.6495 | 0.018 | 3 |
CuSO4 (mp-20525) | 0.6453 | 0.000 | 3 |
Na2Mo2O7 (mp-25774) | 0.6480 | 0.000 | 3 |
Cr4(PO4)3 (mp-31658) | 0.5874 | 0.034 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5885 | 0.025 | 3 |
Li3Cu2(SO4)3 (mp-777767) | 0.4667 | 0.036 | 4 |
Li3Sb2(PO4)3 (mp-762044) | 0.4527 | 0.057 | 4 |
Li2Cr2(SO4)3 (mp-770410) | 0.4434 | 0.041 | 4 |
Li3Bi2(PO4)3 (mp-27069) | 0.4486 | 0.032 | 4 |
Li3Bi2(PO4)3 (mp-684504) | 0.4684 | 0.030 | 4 |
Li4Mn5V(PO4)6 (mp-778320) | 0.5311 | 0.083 | 5 |
Li4Mn5Fe(PO4)6 (mp-777439) | 0.5222 | 0.066 | 5 |
Li4Mn5Co(PO4)6 (mp-765461) | 0.5244 | 0.069 | 5 |
Li4Mn5Sn(PO4)6 (mp-853140) | 0.5226 | 0.078 | 5 |
Li4Mn5Ni(PO4)6 (mp-868758) | 0.5356 | 0.063 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5389 | 0.081 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.5414 | 0.096 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5351 | 0.513 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.5026 | 0.100 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.5251 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d S O |
Final Energy/Atom-5.9477 eV |
Corrected Energy-987.3967 eV
-987.3967 eV = -904.0539 eV (uncorrected energy) - 83.3429 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)