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-1.944 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + Li2CO3 + Na2SO4 |
Band Gap3.357 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] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 181.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 181.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 190.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 190.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 190.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 190.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 190.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na5Ni2As(CO4)4 (mp-779754) | 0.4556 | 0.108 | 5 |
Na5Bi2As(CO4)4 (mp-774869) | 0.4619 | 0.085 | 5 |
Na5Bi2As(CO4)4 (mp-776274) | 0.4496 | 0.085 | 5 |
Na5Bi2As(CO4)4 (mp-776697) | 0.4373 | 0.082 | 5 |
Na5Bi2As(CO4)4 (mp-768253) | 0.4618 | 0.082 | 5 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.6321 | 0.095 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.6208 | 0.047 | 6 |
Na2Li4Co2C4SO16 (mp-765657) | 0.0927 | 0.166 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.6515 | 0.132 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.2181 | 0.254 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Ni_pv C S O |
Final Energy/Atom-6.2821 eV |
Corrected Energy-396.8154 eV
-396.8154 eV = -364.3592 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction) - 8.6560 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)