material
Ru2S4Cl13
ID:
mp-653758
DOI:
10.17188/1281236
Final Magnetic Moment1.995 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-0.821 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSCl4 + RuS3Cl8 + RuCl3 |
Band Gap0.001 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
X-Ray Diffraction
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Select radiation source:
- 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
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Elasticity
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 dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Nb2Se17Cl12 (mp-573340) | 0.6533 | 0.000 | 3 |
| W2Se17Cl12 (mp-541510) | 0.6396 | 0.008 | 3 |
| RhSe2Cl7 (mp-613545) | 0.6202 | 0.004 | 3 |
| RhSCl5 (mp-657300) | 0.6276 | 0.005 | 3 |
| RuS3Cl8 (mp-29568) | 0.6001 | 0.000 | 3 |
| MgH12(I4O3)2 (mp-707735) | 0.7037 | 0.000 | 4 |
| AsS7IF6 (mp-637112) | 0.7100 | 0.000 | 4 |
| NbP2Se2Cl5 (mp-570486) | 0.7158 | 0.000 | 4 |
| ScH6N2Cl3 (mp-505794) | 0.6652 | 0.000 | 4 |
| TaP2Se2Cl5 (mp-571250) | 0.7097 | 0.000 | 4 |
| Ta2O5 (mp-676422) | 0.7088 | 0.316 | 2 |
| H28Pt2Br5N9O2 (mp-849764) | 0.6002 | 0.047 | 5 |
| NaMg2H3(SO4)2 (mp-541081) | 0.7389 | 0.021 | 5 |
| CrH14N4Cl3O (mp-744472) | 0.7405 | 0.658 | 5 |
| FeH12Pt(ClO)6 (mp-605175) | 0.7329 | 0.000 | 5 |
| MgH20C4Br2(N4O3)2 (mp-703426) | 0.6814 | 0.690 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv S Cl |
Final Energy/Atom-3.3867 eV |
Corrected Energy-536.0058 eV
-536.0058 eV = -514.7750 eV (uncorrected energy) - 21.2307 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 66639
Submitted by
User remarks:
- Tris-mue-chloro-dichloro-tetrakis(dichlorosulfane)diruthenium
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)