material
CsSn
ID:
mp-571056
DOI:
10.17188/1276068
Final Magnetic Moment0.027 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-0.322 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.137 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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Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
|---|---|---|---|
| GdMnGe (mp-613677) | 0.4723 | 0.272 | 3 |
| LiCuS (mp-766467) | 0.5510 | 0.036 | 3 |
| MnCuAs (mp-20107) | 0.5369 | 0.191 | 3 |
| MnCuP (mp-20203) | 0.5091 | 0.255 | 3 |
| Ba2LaI7 (mp-755770) | 0.5122 | 0.064 | 3 |
| LiYb2InGe2 (mp-977355) | 0.6499 | 0.000 | 4 |
| Sr2LiInGe2 (mp-571617) | 0.6286 | 0.000 | 4 |
| LiCa2InGe2 (mp-570850) | 0.6463 | 0.000 | 4 |
| KSi (mp-1217) | 0.1743 | 0.000 | 2 |
| RbSi (mp-1074) | 0.2723 | 0.000 | 2 |
| KGe (mp-2146) | 0.0808 | 0.000 | 2 |
| RbGe (mp-1888) | 0.1443 | 0.000 | 2 |
| CsGe (mp-1273) | 0.2361 | 0.000 | 2 |
| Rb (mp-640416) | 0.7461 | 0.032 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sn_d |
Final Energy/Atom-2.7568 eV |
Corrected Energy-176.4370 eV
-176.4370 eV = -176.4370 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 412508
Submitted by
User remarks:
- High pressure experimental phase
- Cesium stannide - beta
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)