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-2.889 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. |
Density6.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.059 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 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 198.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 142.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 114.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 114.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 198.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 255.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 85.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 114.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 255.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 198.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 255.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 255.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 114.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 85.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 255.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 114.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 255.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 114.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 198.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 255.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 114.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 255.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 170.3 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 198.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 255.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 255.5 |
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 |
---|---|---|---|
Rb4PbBr6 (mp-28564) | 0.2642 | 0.000 | 3 |
Rb4YbI6 (mp-23347) | 0.2885 | 0.000 | 3 |
K4CdCl6 (mp-23392) | 0.2937 | 0.000 | 3 |
Rb4TmI6 (mp-568627) | 0.3180 | 0.068 | 3 |
Ca3(CoO3)2 (mp-18792) | 0.2236 | 0.071 | 3 |
Sr3GdRhO6 (mp-17355) | 0.0383 | 0.000 | 4 |
Sr3YRhO6 (mp-18498) | 0.0954 | 0.000 | 4 |
Sr3DyRhO6 (mp-18651) | 0.1034 | 0.000 | 4 |
Sr3TbRhO6 (mp-18705) | 0.0801 | 0.000 | 4 |
Ca3ScCoO6 (mp-645593) | 0.0943 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Sm_3 Rh_pv O |
Final Energy/Atom-6.7638 eV |
Corrected Energy-157.2308 eV
-157.2308 eV = -148.8033 eV (uncorrected energy) - 8.4275 eV (MP Anion 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)