Final Magnetic Moment3.012 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 / Atom0.062 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4As2O7 + Na2Cu(CO3)2 + 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 MauguinFd3 [203] |
HallF 2 2 3 1d |
Point Groupm3 |
Crystal Systemcubic |
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> | 194.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 194.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 194.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 194.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 194.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 194.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na6Co2As(CO4)4 (mp-771495) | 0.1056 | 0.057 | 5 |
Na6Mn2As(CO4)4 (mp-853201) | 0.0884 | 0.316 | 5 |
Na6Cr2As(CO4)4 (mp-770747) | 0.1066 | 0.065 | 5 |
Na6Fe2As(CO4)4 (mp-772200) | 0.0990 | 0.163 | 5 |
Na6Ni2As(CO4)4 (mp-781671) | 0.0413 | 0.031 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.4853 | 0.166 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.4679 | 0.097 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.5025 | 0.254 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv As C O |
Final Energy/Atom-6.1134 eV |
Corrected Energy-377.0522 eV
-377.0522 eV = -354.5789 eV (uncorrected energy) - 22.4733 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)