material
Bi5(S2Cl)3
ID:
mp-675345
DOI:
10.17188/1282670
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-0.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density6.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2S3 + BiSCl |
Band Gap1.449 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
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 |
|---|---|---|---|
| BiOF (mp-759750) | 0.7003 | 0.083 | 3 |
| Bi2Te4Cl7 (mp-29991) | 0.7208 | 0.004 | 3 |
| LiYb8Ge13 (mp-680614) | 0.7179 | 0.325 | 3 |
| Bi4O5F2 (mp-761704) | 0.6929 | 0.049 | 3 |
| K2Ba3Sb4 (mp-531968) | 0.5777 | 0.116 | 3 |
| TbCu(WO4)2 (mp-505190) | 0.7197 | 0.041 | 4 |
| SmCu(WO4)2 (mp-1012835) | 0.7434 | 0.038 | 4 |
| Mg2Si3 (mp-1073122) | 0.6476 | 0.239 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi S Cl |
Final Energy/Atom-4.0287 eV |
Corrected Energy-241.5310 eV
-241.5310 eV = -225.6080 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)