Final Magnetic Moment9.998 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-3.034 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.068 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 MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu3Al5O12 (mp-21757) | 0.1130 | 0.000 | 3 |
Y3Al5O12 (mp-3050) | 0.1383 | 0.000 | 3 |
Gd3Al5O12 (mp-14133) | 0.1130 | 0.000 | 3 |
Tb3Al5O12 (mp-14387) | 0.1381 | 0.000 | 3 |
Sm3Al5O12 (mp-780370) | 0.1181 | 0.000 | 3 |
Na3Li3Cr2F12 (mp-561330) | 0.0379 | 0.000 | 4 |
Na3Li3V2F12 (mp-557852) | 0.0372 | 0.000 | 4 |
Na3Li3Cr2F12 (mp-650473) | 0.0416 | 0.000 | 4 |
Na3Li3V2F12 (mp-650475) | 0.0419 | 0.000 | 4 |
Na3Li3Fe2F12 (mp-650926) | 0.0337 | 0.000 | 4 |
Ca10V5Fe15(BiO24)2 (mp-697835) | 0.2726 | 0.084 | 5 |
Ca2YFe4SbO12 (mp-743862) | 0.2591 | 0.014 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.1261 | 0.009 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2193 | 0.000 | 5 |
Ca2VFe4BiO12 (mp-705898) | 0.2842 | 0.088 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3676 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3734 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4080 | 0.052 | 6 |
NaEuTiNbO6F (mp-43048) | 0.7041 | 0.019 | 6 |
NaCeTiNbO6F (mp-43055) | 0.7231 | 0.028 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv F |
Final Energy/Atom-4.9448 eV |
Corrected Energy-417.4482 eV
-417.4482 eV = -395.5842 eV (uncorrected energy) - 21.8640 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)