material
Sr(AlCl4)2
ID:
mp-569869
DOI:
10.17188/1275307
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-2.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(AlCl4)2 |
Band Gap5.513 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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 |
|---|---|---|---|
| Cr2AgBiO8 (mp-565669) | 0.6403 | 0.008 | 4 |
| InI2 (mp-29312) | 0.4896 | 0.000 | 2 |
| TlBr2 (mp-27398) | 0.4609 | 0.000 | 2 |
| InBr2 (mp-568108) | 0.4236 | 0.000 | 2 |
| TlCl2 (mp-27205) | 0.5956 | 0.000 | 2 |
| GaCl2 (mp-568848) | 0.4221 | 0.000 | 2 |
| KInBr4 (mp-22932) | 0.4648 | 0.000 | 3 |
| KTlBr4 (mp-28048) | 0.4366 | 0.000 | 3 |
| TlFeBr4 (mp-29423) | 0.4349 | 0.000 | 3 |
| BaZnCl4 (mp-23373) | 0.5312 | 0.000 | 3 |
| KReO4 (mp-4757) | 0.5466 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points13 |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Al Cl |
Final Energy/Atom-4.0019 eV |
Corrected Energy-176.0837 eV
-176.0837 eV = -176.0837 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56727
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)