Final Magnetic Moment0.009 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-2.361 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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 ToNaSb5O13 + Na2B8O13 + Na2SO4 + NaSbO3 |
Band Gap1.882 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> | <0 0 1> | 194.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 194.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 194.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 194.2 |
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) | 0.7229 | 0.063 | 3 |
Ca4GdB3O10 (mp-6943) | 0.7469 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.7314 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.7286 | 0.000 | 4 |
Na4Fe2P(CO4)4 (mp-779936) | 0.1500 | 0.195 | 5 |
Na4V2C4SO16 (mp-850995) | 0.1311 | 0.029 | 5 |
Na4Fe2C4SO16 (mp-779240) | 0.1305 | 0.142 | 5 |
Na4Cr2P(CO4)4 (mp-782637) | 0.1437 | 0.064 | 5 |
Na4Cr2C4SO16 (mp-770560) | 0.1132 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv B Sb S O |
Final Energy/Atom-6.4959 eV |
Corrected Energy-374.5811 eV
-374.5811 eV = -350.7809 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)