Final Magnetic Moment0.698 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-1.783 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(CO4)2 + Li2SO4 + CO2 + Li2CO3 + O2 |
Band Gap0.000 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] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 169.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 180.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 180.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 169.9 |
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 |
---|---|---|---|
Li9Cr19O48 (mp-853223) | 0.6828 | 0.063 | 3 |
Ca4GdB3O10 (mp-6943) | 0.5831 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.6071 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.5658 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.5688 | 0.000 | 4 |
Li9Mn7Cr12O48 (mp-853217) | 0.6920 | 0.257 | 4 |
Na4Sn2C4SO16 (mp-775782) | 0.1841 | 0.094 | 5 |
Li4Ni2C4SO16 (mp-779839) | 0.1365 | 0.095 | 5 |
Li4Co2C4SO16 (mp-770515) | 0.1731 | 0.094 | 5 |
Li4V2C4SO16 (mp-777070) | 0.1888 | 0.064 | 5 |
Li4Fe2C4SO16 (mp-781611) | 0.2019 | 0.189 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.7412 | 0.166 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.6447 | 0.223 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv C S O |
Final Energy/Atom-6.3806 eV |
Corrected Energy-368.3539 eV
-368.3539 eV = -344.5537 eV (uncorrected energy) - 23.8002 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)