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-2.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnSO4 + Li2SO4 |
Band Gap3.747 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 100.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 147.0 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 178.1 |
C (mp-66) | <1 1 1> | <0 1 1> | 178.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 147.5 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 147.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 147.0 |
Au (mp-81) | <1 1 1> | <0 1 1> | 178.1 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 147.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 100.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 147.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 178.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 178.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 201.1 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 147.0 |
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 |
---|---|---|---|
Li2Cr2O7 (mp-770745) | 0.5463 | 0.068 | 3 |
InPO4 (mp-22569) | 0.5455 | 0.003 | 3 |
VAgO3 (mp-624691) | 0.4795 | 0.011 | 3 |
Ca3(PO4)2 (mp-753711) | 0.5494 | 0.076 | 3 |
In2PO5 (mp-31232) | 0.4750 | 0.000 | 3 |
Na2VPO6 (mp-764095) | 0.4454 | 0.020 | 4 |
Li2Cr(SO4)2 (mp-853225) | 0.4273 | 0.142 | 4 |
Li2CrPO6 (mp-779944) | 0.4462 | 0.081 | 4 |
Li2VPO6 (mp-617172) | 0.4626 | 0.014 | 4 |
LiMn4(PO4)3 (mp-32021) | 0.4588 | 0.046 | 4 |
Li4V2Si(PO6)2 (mp-770503) | 0.5611 | 0.109 | 5 |
Na3LiSbP2O9 (mp-761144) | 0.4780 | 0.081 | 5 |
Li2MnSO4F3 (mp-770642) | 0.4825 | 0.195 | 5 |
SrCaCo(PO4)2 (mvc-3004) | 0.5697 | 0.027 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.5411 | 0.009 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6670 | 0.095 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.6827 | 0.174 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6820 | 0.008 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6886 | 0.005 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6467 | 0.725 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d S O |
Final Energy/Atom-5.9078 eV |
Corrected Energy-669.9749 eV
-669.9749 eV = -614.4130 eV (uncorrected energy) - 55.5619 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)