Final Magnetic Moment2.001 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-1.968 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.254 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + Li2CO3 + Li2SO4 + CO2 + Na4Mn2O5 + C |
Band Gap3.886 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 MauguinFddd [70] |
HallF 2 2 1d |
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> | <1 0 0> | 196.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 189.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 196.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 196.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 196.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 196.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 189.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 196.2 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 189.1 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 189.1 |
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 |
---|---|---|---|
Ca4GdB3O10 (mp-6943) | 0.7037 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.7059 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.7430 | 0.000 | 4 |
Li6Ni2P(CO4)4 (mp-770626) | 0.3747 | 0.073 | 5 |
Li6Mn2P(CO4)4 (mp-771904) | 0.3857 | 0.243 | 5 |
Li6Fe2P(CO4)4 (mp-771083) | 0.3767 | 0.211 | 5 |
Na5Bi2As(CO4)4 (mp-776274) | 0.3934 | 0.085 | 5 |
Na5Bi2As(CO4)4 (mp-776697) | 0.3848 | 0.082 | 5 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.5874 | 0.095 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.5828 | 0.047 | 6 |
Na2Li4Co2C4SO16 (mp-765657) | 0.1552 | 0.166 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.5965 | 0.132 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.2181 | 0.097 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Mn_pv C S O |
Final Energy/Atom-6.5726 eV |
Corrected Energy-411.7370 eV
-411.7370 eV = -381.2134 eV (uncorrected energy) - 23.8002 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)