material
SeCl4
ID:
mp-667320
DOI:
10.17188/1281499
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 OrderingNon-magnetic |
Formation Energy / Atom-0.807 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSeCl4 |
Band Gap2.855 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 MauguinP43n [218] |
HallP 4n 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 |
|---|---|---|---|
| YAg(WO4)2 (mvc-653) | 0.6520 | 0.004 | 4 |
| NbSeOF7 (mp-17921) | 0.6041 | 0.000 | 4 |
| KXeO3F (mp-554762) | 0.6493 | 0.546 | 4 |
| BaVOF4 (mp-566751) | 0.5950 | 0.000 | 4 |
| K2OsNCl5 (mp-640057) | 0.5744 | 0.044 | 4 |
| TiF4 (mvc-13239) | 0.5314 | 0.074 | 2 |
| VTe2 (mp-11687) | 0.5971 | 0.000 | 2 |
| SeCl4 (mp-540675) | 0.4605 | 0.000 | 2 |
| TeCl4 (mp-569561) | 0.4812 | 0.000 | 2 |
| SeBr4 (mp-651332) | 0.5603 | 0.000 | 2 |
| OsO2F3 (mp-559897) | 0.5744 | 0.021 | 3 |
| OsO3F2 (mp-28845) | 0.5807 | 0.003 | 3 |
| NaNbCl6 (mp-28178) | 0.5756 | 0.000 | 3 |
| NaTaCl6 (mp-28179) | 0.5802 | 0.000 | 3 |
| OsOF4 (mp-561449) | 0.5594 | 0.014 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points1 |
U Values-- |
PseudopotentialsVASP PAW: Se Cl |
Final Energy/Atom-2.5077 eV |
Corrected Energy-401.2376 eV
-401.2376 eV = -401.2376 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15583
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)