Final Magnetic Moment5.000 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-2.933 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Mn2SiO4 + SiO2 |
Band Gap3.573 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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 0 0> | <0 1 0> | 206.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 185.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 206.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 275.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 248.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 103.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 103.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 137.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 68.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 154.0 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 154.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 275.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 206.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 103.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 275.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 103.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 275.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 154.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 206.5 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 124.1 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 154.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 206.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 275.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 275.3 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 137.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 154.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 137.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 206.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 206.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 275.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 154.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 103.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 154.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 206.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 137.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 206.5 |
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 |
---|---|---|---|
Be2P2O7 (mp-779622) | 0.6998 | 0.084 | 3 |
Be2P2O7 (mp-779108) | 0.6631 | 0.019 | 3 |
LiPO3 (mp-557189) | 0.5295 | 0.001 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.5896 | 0.104 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.7231 | 0.115 | 3 |
Li2Si4NiO10 (mp-767877) | 0.2014 | 0.087 | 4 |
Li2Fe(Si2O5)2 (mp-762620) | 0.1722 | 0.075 | 4 |
Li2Fe(PO4)2 (mp-762755) | 0.4923 | 0.094 | 4 |
LiCo2(PO4)2 (mp-767167) | 0.4735 | 0.052 | 4 |
Li2Co(Si2O5)2 (mp-763376) | 0.2300 | 0.075 | 4 |
NaCaGaSi2O7 (mp-698690) | 0.7338 | 0.666 | 5 |
Na7Al11Si13(AgO12)4 (mp-686232) | 0.7071 | 0.163 | 5 |
AlSn3Se2ClO8 (mvc-1297) | 0.7034 | 0.258 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.5368 | 0.000 | 5 |
LiCu2P3(HO5)2 (mp-849424) | 0.6100 | 0.073 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.3715 eV |
Corrected Energy-536.0765 eV
-536.0765 eV = -501.2615 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 6.7234 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)