material
Si3Cl8
ID:
mp-27189
DOI:
10.17188/1201397
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 OrderingUnknown |
Formation Energy / Atom-1.550 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiCl4 + Si |
Band Gap4.752 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 MauguinF43c [219] |
HallF 4c 2 3 |
Point Group43m |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 |
|---|---|---|---|
| CsCOF3 (mp-14734) | 0.6424 | 0.000 | 4 |
| SiC(ClF)3 (mp-554491) | 0.6569 | 0.314 | 4 |
| CsOsNO3 (mp-561383) | 0.5880 | 0.000 | 4 |
| RbP(HO)2 (mp-24212) | 0.5483 | 0.000 | 4 |
| KP(HO)2 (mp-642648) | 0.6531 | 0.000 | 4 |
| OsO4 (mp-540783) | 0.6090 | 0.000 | 2 |
| GeCl4 (mp-30086) | 0.5992 | 0.000 | 2 |
| SiH4 (mp-23739) | 0.5712 | 0.000 | 2 |
| SiBr4 (mp-570285) | 0.5814 | 0.000 | 2 |
| Ge3Cl8 (mp-29688) | 0.2984 | 0.000 | 2 |
| CCl3F (mp-23071) | 0.6058 | 0.013 | 3 |
| BaCrO4 (mp-19662) | 0.6467 | 0.000 | 3 |
| RbMnO4 (mp-19678) | 0.6101 | 0.118 | 3 |
| Rb4CO4 (mp-545760) | 0.6301 | 0.207 | 3 |
| LiBH4 (mp-675926) | 0.6178 | 0.071 | 3 |
| H24C8S(NO2)2 (mp-707249) | 0.7370 | 0.142 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Si Cl |
Final Energy/Atom-3.9417 eV |
Corrected Energy-173.4368 eV
-173.4368 eV = -173.4368 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 2767
Submitted by
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)