Final Magnetic Moment0.000 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-1.875 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2BiAsCO7 + CO2 + Bi2CO5 + Na2CO3 |
Band Gap0.975 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
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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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 |
---|---|---|---|
Ca4GdB3O10 (mp-6943) | 0.6208 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.6696 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.6236 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.6581 | 0.000 | 4 |
LiCrCO4 (mp-766650) | 0.7479 | 0.030 | 4 |
Na5Bi2As(CO4)4 (mp-774869) | 0.1362 | 0.085 | 5 |
Na5Bi2P(CO4)4 (mp-778147) | 0.2482 | 0.073 | 5 |
Na5Bi2As(CO4)4 (mp-776274) | 0.1036 | 0.085 | 5 |
Li9Cr4C8(SO16)2 (mp-776706) | 0.2552 | 0.075 | 5 |
Na5Bi2As(CO4)4 (mp-768253) | 0.1556 | 0.082 | 5 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.7217 | 0.095 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.7135 | 0.047 | 6 |
Na2Li4Co2C4SO16 (mp-765657) | 0.4153 | 0.166 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.4373 | 0.097 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.3848 | 0.223 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi As C O |
Final Energy/Atom-6.2978 eV |
Corrected Energy-375.1504 eV
-375.1504 eV = -352.6771 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)