material
Cs4Tc6S13
ID:
mp-579058
DOI:
10.17188/1276663
Final Magnetic Moment0.001 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-1.194 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.931 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
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 |
|---|---|---|---|
| Cs4Re6Se13 (mp-650137) | 0.3908 | 0.000 | 3 |
| Rb2(ReS2)3 (mp-557824) | 0.5231 | 0.000 | 3 |
| Rb4Re6S13 (mp-541057) | 0.3328 | 0.000 | 3 |
| Cs4Re6S13 (mp-652494) | 0.1617 | 0.000 | 3 |
| Rb4Tc6S13 (mp-14858) | 0.3168 | 0.000 | 3 |
| TlRe6Se8Cl3 (mp-23635) | 0.7340 | 0.000 | 4 |
| K2Rb2Re6S13 (mp-650124) | 0.2923 | 0.003 | 4 |
| CsRe6Se8I3 (mp-680185) | 0.5856 | 0.000 | 4 |
| TlRe3(Se2Cl)2 (mp-23144) | 0.6676 | 0.001 | 4 |
| CsRe6S8Br3 (mp-669564) | 0.5831 | 0.006 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Tc_pv S |
Final Energy/Atom-6.0151 eV |
Corrected Energy-289.7744 eV
Uncorrected energy = -276.6964 eV
Composition-based energy adjustment (-0.503 eV/atom x 26.0 atoms) = -13.0780 eV
Corrected energy = -289.7744 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 72541
Submitted by
User remarks:
- Tetracesium 13-thiohexatechnetate(III)
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)