Final Magnetic Moment2.993 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.871 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.807 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbH3O2 + RbHO + Cr2O3 |
Band Gap0.333 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 166.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 166.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 105.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 166.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.2 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 166.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 105.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 166.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 105.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 166.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 166.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 166.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 105.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 196.7 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 105.3 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 166.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 105.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 166.2 |
GaTe (mp-542812) | <0 1 0> | <1 0 1> | 196.7 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 166.2 |
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 |
---|---|---|---|
As(IF3)2 (mp-558244) | 0.6895 | 0.000 | 3 |
Hg3As2F12 (mp-27292) | 0.6338 | 0.000 | 3 |
Li6I3N (mp-675488) | 0.6815 | 0.013 | 3 |
Hg2AsF6 (mp-540925) | 0.6392 | 0.004 | 3 |
Sb(IF3)2 (mp-28431) | 0.6503 | 0.000 | 3 |
As2HPbF13 (mp-758957) | 0.7307 | 0.000 | 4 |
AsS(IF3)2 (mp-557628) | 0.6917 | 0.000 | 4 |
K3Cr(HO)6 (mp-541174) | 0.5985 | 0.005 | 4 |
Rb3Sc(HO)6 (mp-541483) | 0.5873 | 0.020 | 4 |
NbSNCl6 (mp-608398) | 0.7261 | 0.091 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Rb_sv Cr_pv H O |
Final Energy/Atom-4.3396 eV |
Corrected Energy-151.3204 eV
-151.3204 eV = -138.8670 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.0260 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)