material

Cs2SnBr6

ID:

mp-641923

DOI:

10.17188/1280074


Tags: High pressure experimental phase Dicesium hexabromostannate

Material Details

Final Magnetic Moment
-0.001 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
-1.269 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
4.05 g/cm3

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

Decomposes To
Stable
Band Gap
1.439 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
AlN (mp-661) <1 0 1> <1 1 0> 178.5
GaN (mp-804) <0 0 1> <1 1 0> 178.5
GaN (mp-804) <1 0 0> <1 0 0> 252.5
KCl (mp-23193) <1 1 0> <1 1 0> 178.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 126.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 126.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 126.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 252.5
TePb (mp-19717) <1 1 0> <1 1 0> 178.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 126.2
Mg (mp-153) <1 0 0> <1 0 0> 252.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 126.2
TbScO3 (mp-31119) <0 1 0> <1 1 0> 178.5
MoSe2 (mp-1634) <1 1 0> <1 1 0> 178.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 252.5
CsI (mp-614603) <1 0 0> <1 0 0> 126.2
CsI (mp-614603) <1 1 0> <1 1 0> 178.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 178.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 126.2
ZnO (mp-2133) <1 1 1> <1 0 0> 126.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 126.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 126.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 178.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 126.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 252.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 252.5
SiC (mp-8062) <1 0 0> <1 0 0> 252.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 178.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 126.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 6 6 0 0 0
6 12 6 0 0 0
6 6 12 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)
115 -36.7 -36.7 0 0 0
-36.7 115 -36.7 0 0 0
-36.7 -36.7 115 0 0 0
0 0 0 199.2 0 0
0 0 0 0 199.2 0
0 0 0 0 0 199.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.4913 0.000 4
Tb4Ga6FeGe6 (mp-630372) 0.7204 0.033 4
Rb2WBr6 (mp-29481) 0.0055 0.000 3
Cs2PbCl6 (mp-23425) 0.0181 0.000 3
Tl2WCl6 (mp-29556) 0.0037 0.000 3
K2PtBr6 (mp-27691) 0.0056 0.000 3
Cs2TeCl6 (mp-23465) 0.0027 0.000 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: Cs_sv Sn_d Br
Final Energy/Atom
-2.9913 eV
Corrected Energy
-26.9221 eV
-26.9221 eV = -26.9221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 158957
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium hexabromostannate

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)