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-2.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Sn3(PO4)2 + LiPO3 |
Band Gap3.462 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 141.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 242.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 141.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 173.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 141.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 247.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 141.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 123.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 107.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 107.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 123.6 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 107.3 |
Au (mp-81) | <1 0 0> | <1 1 0> | 173.3 |
Au (mp-81) | <1 1 1> | <1 0 1> | 183.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 247.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 141.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 107.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 123.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 107.3 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 242.9 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 183.4 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 141.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 123.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 141.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 107.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 183.4 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.5788 eV |
Corrected Energy-670.8922 eV
-670.8922 eV = -631.5640 eV (uncorrected energy) - 39.3282 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)