Final Magnetic Moment40.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.950 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 + Mn2SiO4 + Li2MnSiO4 |
Band Gap3.376 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
PbS (mp-21276) | <1 1 0> | <0 1 0> | 150.3 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 150.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 183.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 183.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 183.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 150.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 183.9 |
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 |
---|---|---|---|
Li2Si6Ni2O15 (mp-853137) | 0.3879 | 0.059 | 4 |
Li2Cr2(Si2O5)3 (mp-773998) | 0.3014 | 0.078 | 4 |
Li2Si6Cu2O15 (mp-757870) | 0.3714 | 0.127 | 4 |
Li2Fe2(Si2O5)3 (mp-773415) | 0.2748 | 0.050 | 4 |
Li2V2(Si2O5)3 (mp-774008) | 0.1330 | 0.084 | 4 |
Mg3(PO6)2 (mp-867981) | 0.7118 | 0.486 | 3 |
V(SiO3)2 (mp-767338) | 0.7427 | 0.098 | 3 |
Na6ZnH4(S2O9)2 (mp-695935) | 0.7087 | 0.002 | 5 |
Na2LiY(Si2O5)3 (mp-14030) | 0.6722 | 0.000 | 5 |
K2FeH4(SO5)2 (mp-644324) | 0.7091 | 0.006 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.6835 | 0.018 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.6927 | 0.030 | 5 |
Na4Be2Si6Sn(HO5)4 (mp-706336) | 0.6525 | 0.000 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.7333 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.5427 eV |
Corrected Energy-809.8529 eV
-809.8529 eV = -754.2687 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 13.4468 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)