material

Cs2SnI6

ID:

mp-27636

DOI:

10.17188/1201833


Tags: High pressure experimental phase Dicesium hexaiodostannate Dicesium hexaiodostannate(IV)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.924 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
4.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.288 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
PbS (mp-21276) <1 0 0> <1 0 0> 145.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 145.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 145.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 145.6
Al (mp-134) <1 0 0> <1 0 0> 145.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 145.6
MgO (mp-1265) <1 0 0> <1 0 0> 145.6
TiO2 (mp-390) <0 0 1> <1 0 0> 145.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 5 5 0 0 0
5 11 5 0 0 0
5 5 11 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
127.3 -40.3 -40.3 0 0 0
-40.3 127.3 -40.3 0 0 0
-40.3 -40.3 127.3 0 0 0
0 0 0 221.9 0 0
0 0 0 0 221.9 0
0 0 0 0 0 221.9
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.4008 0.000 4
Tb4Ga6FeGe6 (mp-630372) 0.6660 0.033 4
Tl2SnCl6 (mp-27832) 0.0247 0.000 3
K2TaCl6 (mp-31363) 0.0705 0.009 3
K2SeBr6 (mp-23036) 0.0462 0.000 3
Rb2SnBr6 (mp-569028) 0.0052 0.000 3
K2SnCl6 (mp-23499) 0.0085 0.007 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sn_d I Cs_sv
Final Energy/Atom
-2.5736 eV
Corrected Energy
-23.1621 eV
-23.1621 eV = -23.1621 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 250743
  • 22105
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium hexaiodostannate(IV)

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)