material
CsSn
ID:
mp-11055
DOI:
10.17188/1187547
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-0.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsSn |
Band Gap0.747 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 |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.8 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 152.8 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 152.8 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 152.8 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 152.8 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 152.8 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 152.8 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 152.8 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 152.8 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 152.8 |
| CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 152.8 |
| ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 152.8 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sn_d |
Final Energy/Atom-2.7509 eV |
Corrected Energy-88.0289 eV
-88.0289 eV = -88.0289 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409439
- 627109
Submitted by
User remarks:
- Tetracesium tetrahedro-tetrastannide
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)