material

K2SnCl6

ID:

mp-23499

DOI:

10.17188/1199552


Tags: Dipotassium hexachlorostannate High pressure experimental phase

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
-1.844 eV

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

Energy Above Hull / Atom
0.007 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
2.53 g/cm3

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

Decomposes To
K2SnCl6
Band Gap
2.464 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 181.6
Cu (mp-30) <1 0 0> <1 0 0> 0.000 104.8
Cu (mp-30) <1 1 0> <1 1 0> 0.000 148.3
Ni (mp-23) <1 0 0> <1 0 0> 0.001 209.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 181.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 104.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 181.6
Au (mp-81) <1 1 0> <1 1 0> 0.002 148.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 181.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 209.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 209.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.010 181.6
Ag (mp-124) <1 1 0> <1 1 0> 0.011 148.3
Al (mp-134) <1 0 0> <1 0 0> 0.017 209.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.017 104.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.018 148.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.018 181.6
InP (mp-20351) <1 1 0> <1 1 0> 0.031 148.3
InP (mp-20351) <1 1 1> <1 1 1> 0.031 181.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.043 181.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.076 209.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.100 209.7
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.102 148.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 9 9 0 0 -0
9 18 9 -0 0 0
9 9 18 0 -0 0
0 -0 0 7 0 0
0 0 -0 0 7 0
-0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
77.3 -24.6 -24.6 0 0 0
-24.6 77.3 -24.6 0 0 0
-24.6 -24.6 77.3 0 0 0
0 0 0 143.9 0 0
0 0 0 0 143.9 0
0 0 0 0 0 143.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.4047 0.000 4
Tb4Ga6FeGe6 (mp-630372) 0.6682 0.033 4
Tl2SnCl6 (mp-27832) 0.0162 0.000 3
K2TaCl6 (mp-31363) 0.0621 0.009 3
K2SeBr6 (mp-23036) 0.0547 0.000 3
Rb2SnBr6 (mp-569028) 0.0032 0.000 3
Cs2SnI6 (mp-27636) 0.0085 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: Cl K_sv Sn_d
Final Energy/Atom
-3.3714 eV
Corrected Energy
-30.3427 eV
-30.3427 eV = -30.3427 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1668
  • 604
  • 6058
  • 23991
  • 26111
Submitted by
User remarks:
  • Dipotassium hexachlorostannate
  • High pressure experimental phase

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)