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-0.955 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.174 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRhCl3 + CO2 + C + Rh |
Band Gap1.206 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CSeN (mp-638137) | 0.6865 | 0.445 | 3 |
NaH3O2 (mp-24193) | 0.6415 | 0.000 | 3 |
C2Se3N2 (mp-542699) | 0.5705 | 0.367 | 3 |
HIO3 (mp-23963) | 0.6274 | 0.016 | 3 |
C2SeN2 (mp-639826) | 0.5644 | 0.535 | 3 |
PdC2ClO2 (mp-615537) | 0.6117 | 0.347 | 4 |
CsC2I3N2 (mp-608206) | 0.5779 | 0.395 | 4 |
RbC2I3N2 (mp-580962) | 0.6215 | 0.377 | 4 |
TlAg(CN)2 (mp-621981) | 0.6549 | 0.253 | 4 |
HgC2(SeN)2 (mp-570211) | 0.6123 | 0.335 | 4 |
KAuC2(SN)2 (mp-641962) | 0.7069 | 0.127 | 5 |
RbAuC2(SN)2 (mp-641965) | 0.7334 | 0.110 | 5 |
HgCSNCl (mp-559882) | 0.7045 | 0.170 | 5 |
K2PtC4(SN)4 (mp-616240) | 0.7053 | 0.379 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv C Cl O |
Final Energy/Atom-6.8778 eV |
Corrected Energy-346.0400 eV
Uncorrected energy = -330.1360 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -346.0400 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)