Tags: Dichlorosulfanetrichlororhodium(III)

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.952 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

2.76 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Band Gap
1.588 eV

In 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.

Space Group

Hermann Mauguin
Cc [9]
C 2yc
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra


Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
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FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


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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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Ba2AlFe2F11 (mvc-9732) 4 0.3361
BaLiCoF6 (mp-554566) 4 0.3630
SbS(BrF2)3 (mp-555288) 4 0.3685
TeAs(Se2F3)2 (mp-650674) 4 0.3446
Li5V6O5F19 (mp-779337) 4 0.3293
V2F7 (mp-765242) 2 0.3726
Mn3F10 (mp-765801) 2 0.3738
UO3 (mp-616580) 2 0.3923
V6O13 (mp-715617) 2 0.4056
VF4 (mp-765239) 2 0.4084
Ru(SCl3)4 (mp-624474) 3 0.3331
Rb5(W4O15)2 (mp-690344) 3 0.3664
IrS3Cl11 (mp-28211) 3 0.3379
RhSe2Cl7 (mp-613545) 3 0.3070
Mo3N2Cl11 (mp-680300) 3 0.3621
CsTcNClO4 (mp-556752) 5 0.4204
KMnH4Cl3O2 (mp-743617) 5 0.4262
Sb3As2S14(IF8)3 (mp-554195) 5 0.3868
ZrMo2Se8(Cl7O)2 (mp-565934) 5 0.3446
HfMo2Se8(Cl7O)2 (mp-629742) 5 0.3438
B (mp-161) 1 0.9039
B (mp-632401) 1 0.8172
B (mp-541848) 1 0.9107
S (mp-655141) 1 0.8595
Ga (mp-567540) 1 0.7661
NaCrH22N6(Cl2O)2 (mp-850503) 6 0.4774
SbH3CSCl6O (mp-561214) 6 0.5017
Te2As2Se8S(OF6)2 (mp-557236) 6 0.4345
AgAsS6N4(OF3)2 (mp-649756) 6 0.4870
AsCS2N2OF5 (mp-554876) 6 0.5314
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.6326
RuH12C4S2N2Cl2O5 (mp-698381) 7 0.6429
ReAsC5SNO5F7 (mp-565400) 7 0.6595
ZnAs2C6S12N12(OF2)6 (mp-556173) 7 0.6459
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 0.6351
NaCa3UH16C3SO25F (mp-707264) 8 1.2164
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.0754
FeP2H24C8S4NClO4 (mp-744839) 8 1.2098
CoP2H24C8S4NClO4 (mp-746679) 8 1.1317
GaCoPH18C9NCl2O3 (mp-605176) 8 1.0872
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Rh_pv S Cl
Final Energy/Atom
-3.3921 eV
Corrected Energy
-292.9010 eV
-292.9010 eV = -284.9395 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 412592

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)