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-1.147 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. |
Density2.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.914 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 MauguinFm3m [225] |
Hall-F 4 2 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 177.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 144.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 177.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 205.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 102.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 102.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 144.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 144.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 102.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 144.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 177.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 177.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 144.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 177.5 |
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 |
---|---|---|---|
Fe(NF2)3 (mp-1079464) | 0.0265 | 1.396 | 3 |
Al(NF2)3 (mp-1079140) | 0.0580 | 1.490 | 3 |
BaBiO3 (mp-23438) | 0.0198 | 0.024 | 3 |
Ti(NF2)3 (mp-1080110) | 0.0985 | 1.491 | 3 |
Co(IN2)3 (mp-1084766) | 0.1003 | 2.023 | 3 |
Ba2FeReO6 (mp-31756) | 0.0082 | 0.000 | 4 |
Rb2NaTlCl6 (mp-989563) | 0.0044 | 0.007 | 4 |
Sr2MgIrO6 (mp-16307) | 0.0115 | 0.000 | 4 |
Cs2NaTbCl6 (mp-568670) | 0.0093 | 0.000 | 4 |
Sr2NiRuO6 (mp-1078758) | 0.0092 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.1219 | 0.379 | 2 |
Ba3Sb2 (mp-1013582) | 0.1219 | 0.415 | 2 |
Ca3Bi2 (mp-1013735) | 0.1219 | 0.366 | 2 |
Sr3Sb2 (mp-1013583) | 0.1219 | 0.379 | 2 |
Ba3Bi2 (mp-1013736) | 0.1219 | 0.388 | 2 |
BaCaLaBiO6 (mp-39886) | 0.0067 | 0.155 | 5 |
BaLaMnMoO6 (mp-40356) | 0.0376 | 0.155 | 5 |
BaLaTaZnO6 (mp-42054) | 0.0103 | 0.120 | 5 |
BaLaMgTaO6 (mp-40251) | 0.0468 | 0.080 | 5 |
BaLaMnMoO6 (mp-622596) | 0.0363 | 0.155 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7256 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Br Cl F |
Final Energy/Atom-2.4266 eV |
Corrected Energy-24.2663 eV
-24.2663 eV = -24.2663 eV (uncorrected energy)
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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)