Final Magnetic Moment3.000 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-1.972 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.532 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 193.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 193.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 193.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 193.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 193.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 193.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca4GdB3O10 (mp-6943) | 0.6858 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.7306 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.6841 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.7076 | 0.000 | 4 |
Na6Cu2C4SO16 (mp-780565) | 0.0981 | 0.043 | 5 |
Na6V2C4SO16 (mp-853191) | 0.0719 | 0.000 | 5 |
Na6Cr2C4SO16 (mp-780528) | 0.0954 | 0.043 | 5 |
Na6Co2C4SO16 (mp-780164) | 0.0475 | 0.085 | 5 |
Na6Fe2C4SO16 (mp-25759) | 0.0835 | 0.089 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.5936 | 0.166 | 6 |
Na2Li4Ni2C4SO16 (mp-765655) | 0.6031 | 0.097 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.5334 | 0.223 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv C S O |
Final Energy/Atom-6.2282 eV |
Corrected Energy-393.6926 eV
-393.6926 eV = -361.2364 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction) - 8.6560 eV (MP Advanced Correction)
|
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)