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-3.475 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.087 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 151.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 151.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 151.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 151.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 151.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 151.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 151.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 151.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 151.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 151.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 151.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 151.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu3Al5O12 (mp-21757) | 0.1814 | 0.001 | 3 |
La3Al5O12 (mp-780432) | 0.1569 | 0.034 | 3 |
Gd3Al5O12 (mp-14133) | 0.2127 | 0.000 | 3 |
Tb3Al5O12 (mp-14387) | 0.2395 | 0.000 | 3 |
Sm3Al5O12 (mp-780370) | 0.2029 | 0.000 | 3 |
Na3Ga3(TeO6)2 (mp-556143) | 0.1500 | 0.000 | 4 |
Na3Li3Co2F12 (mp-557327) | 0.1634 | 0.000 | 4 |
Na3V2(GeO4)3 (mp-1012686) | 0.1612 | 0.061 | 4 |
Na3Li3Cr2F12 (mp-650473) | 0.1816 | 0.000 | 4 |
Na3Li3Co2F12 (mp-566387) | 0.1454 | 0.000 | 4 |
Ca10V5Fe15(BiO24)2 (mp-697835) | 0.3003 | 0.068 | 5 |
Ca2YFe4SbO12 (mp-743862) | 0.3206 | 0.002 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.2524 | 0.011 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2339 | 0.000 | 5 |
Ca2VFe4BiO12 (mp-705898) | 0.3014 | 0.074 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3684 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3739 | 0.022 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.3994 | 0.052 | 6 |
NaEuTiNbO6F (mp-43048) | 0.6282 | 0.012 | 6 |
NaCeTiNbO6F (mp-43055) | 0.6480 | 0.033 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv F Na_pv Al |
Final Energy/Atom-5.1852 eV |
Corrected Energy-414.8191 eV
-414.8191 eV = -414.8191 eV (uncorrected energy)
|
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)