Final Magnetic Moment0.008 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-1.758 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(CO4)2 + NaCO3 + Na2Cu(CO3)2 + CO2 + Na2SO4 |
Band Gap0.007 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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li9Cr19O48 (mp-853223) | 0.7494 | 0.063 | 3 |
Ca4GdB3O10 (mp-6943) | 0.7161 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.7351 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.7018 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.7011 | 0.000 | 4 |
Na4Ni2P(CO4)4 (mp-779851) | 0.0910 | 0.087 | 5 |
Na4V2C4SO16 (mp-850995) | 0.1212 | 0.029 | 5 |
Na4Fe2C4SO16 (mp-779240) | 0.1040 | 0.142 | 5 |
Na4Ni2C4SO16 (mp-850975) | 0.0689 | 0.058 | 5 |
Na4Cr2C4SO16 (mp-770560) | 0.1083 | 0.083 | 5 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.7127 | 0.223 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv C S O |
Final Energy/Atom-6.2682 eV |
Corrected Energy-362.2840 eV
-362.2840 eV = -338.4838 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)