material
Cs4PbBr6
ID:
mp-23436
DOI:
10.17188/1199510
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 OrderingFM |
Formation Energy / Atom-1.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.953 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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 |
|---|---|---|---|
| K4CdCl6 (mp-23392) | 0.1311 | 0.000 | 3 |
| Rb6Cl4O (mp-29468) | 0.1377 | 0.000 | 3 |
| K4MnBr6 (mp-29637) | 0.1469 | 0.000 | 3 |
| Rb4CdCl6 (mp-22930) | 0.1435 | 0.000 | 3 |
| Sr4PdO6 (mp-29775) | 0.1465 | 0.000 | 3 |
| KRb3CdCl6 (mp-570158) | 0.1876 | 0.000 | 4 |
| Sr3EuRhO6 (mp-505615) | 0.2398 | 0.000 | 4 |
| Sr3CdPtO6 (mp-10392) | 0.2261 | 0.000 | 4 |
| Sr3CdIrO6 (mp-15269) | 0.2400 | 0.000 | 4 |
| K3NaFeCl6 (mp-23125) | 0.2562 | 0.016 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Br Cs_sv Pb_d |
Final Energy/Atom-3.1437 eV |
Corrected Energy-69.1614 eV
-69.1614 eV = -69.1614 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 25124
- 162158
Submitted by
User remarks:
- High pressure experimental phase
- Tetracesium hexabromoplumbate(II)
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)