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-0.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.239 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + C + Rh |
Band Gap1.409 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 274.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 274.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 165.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 -1> | 165.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 -1> | 165.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 274.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 274.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 274.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 274.3 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 193.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 274.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 182.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 274.3 |
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 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv C O |
Final Energy/Atom-7.7319 eV |
Corrected Energy-752.9066 eV
Uncorrected energy = -726.8006 eV
Composition-based energy adjustment (-0.687 eV/atom x 38.0 atoms) = -26.1060 eV
Corrected energy = -752.9066 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)