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 OrderingNM |
Formation Energy / Atom-0.805 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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 |
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 |
|---|---|---|---|
| Ca(HO)2 (mp-626644) | 0.5661 | 0.007 | 3 |
| Pt(SCl4)2 (mp-28721) | 0.5608 | 0.000 | 3 |
| Cd(HO)2 (mp-625565) | 0.5499 | 0.022 | 3 |
| Al(HO)3 (mp-626605) | 0.5587 | 0.042 | 3 |
| Al(HO)3 (mp-625739) | 0.5828 | 0.040 | 3 |
| VN2(Cl3O)2 (mp-631589) | 0.6113 | 0.115 | 4 |
| NbSeOF7 (mp-17921) | 0.6290 | 0.000 | 4 |
| SbXeO2F7 (mp-557823) | 0.6774 | 0.232 | 4 |
| K3Sc(HO)6 (mp-698633) | 0.6532 | 0.594 | 4 |
| BaMoSeO6 (mp-566189) | 0.6474 | 0.013 | 4 |
| SeBr4 (mp-651332) | 0.3241 | 0.000 | 2 |
| TeI4 (mp-567914) | 0.3987 | 0.007 | 2 |
| TeCl4 (mp-569561) | 0.3164 | 0.000 | 2 |
| SeCl4 (mp-540675) | 0.2941 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se Cl |
Final Energy/Atom-2.5077 eV |
Corrected Energy-401.2353 eV
-401.2353 eV = -401.2353 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15583
Submitted by
User remarks:
- Selenium chloride - alpha
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)