Final Magnetic Moment0.125 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-1.153 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsBr3 + Cs3Sb2Br9 |
Band Gap0.000 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 |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 125.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 125.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 125.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 251.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 125.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 125.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 251.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 251.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 251.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 125.5 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 125.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 125.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 125.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 251.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2TaCl6 (mp-31363) | 0.0985 | 0.010 | 3 |
Tl2SnCl6 (mp-27832) | 0.0990 | 0.000 | 3 |
Pt(I3N)2 (mp-1078594) | 0.0980 | 1.239 | 3 |
Nb(Br3N)2 (mp-1079379) | 0.0979 | 1.149 | 3 |
Te(Br3N)2 (mp-1079732) | 0.0981 | 1.212 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.6977 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.2501 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.5952 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb Br |
Final Energy/Atom-2.9019 eV |
Corrected Energy-29.5132 eV
Uncorrected energy = -26.1172 eV
Composition-based energy adjustment (-0.534 eV/atom x 6.0 atoms) = -3.2040 eV
Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV
Corrected energy = -29.5132 eV
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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)