material

K2PtCl6

ID:

mp-23513

DOI:

10.17188/1199561


Tags: High pressure experimental phase Dipotassium hexachloroplatinate(IV) Dipotassium hexachloroplatinate Potassium hexachloroplatinate

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
-1.597 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
3.24 g/cm3

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

Decomposes To
Stable
Band Gap
1.848 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 1 0> <1 1 0> 0.000 141.2
Ge (mp-32) <1 1 1> <1 1 1> 0.000 172.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 141.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.005 141.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.005 172.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.006 199.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.007 141.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.010 141.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.011 172.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.016 199.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.018 299.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.053 299.5
Ag (mp-124) <1 1 1> <1 0 0> 0.063 299.5
Au (mp-81) <1 1 1> <1 0 0> 0.069 299.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.072 199.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.072 299.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.088 299.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.089 141.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.090 172.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.102 199.6
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.119 141.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.120 199.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.135 199.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.267 99.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 9 9 0 -0 0
9 19 9 0 0 -0
9 9 19 -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)
77.7 -25.5 -25.5 0 0 0
-25.5 77.7 -25.5 0 0 0
-25.5 -25.5 77.7 0 0 0
0 0 0 136.3 0 0
0 0 0 0 136.3 0
0 0 0 0 0 136.3
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
0.21
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.5340 0.000 4
Tb4Ga6FeGe6 (mp-630372) 0.7486 0.033 4
Rb2PdBr6 (mp-28084) 0.0001 0.000 3
K2TiCl6 (mp-27839) 0.0074 0.000 3
Rb2PtI6 (mp-28110) 0.0022 0.000 3
K2PdCl6 (mp-23067) 0.0035 0.000 3
K2ReCl6 (mp-22947) 0.0121 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 Pt
Final Energy/Atom
-3.3520 eV
Corrected Energy
-30.1678 eV
-30.1678 eV = -30.1678 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 280458
  • 52033
  • 52037
  • 68765
  • 2582
  • 280465
  • 52036
  • 52034
  • 31114
  • 280464
  • 280468
  • 52039
  • 68766
  • 280460
  • 36304
  • 280463
  • 52038
  • 280461
  • 52035
  • 280462
  • 2583
  • 280467
  • 82376
  • 280466
  • 82375
  • 280459
  • 48137
Submitted by
User remarks:
  • High pressure experimental phase
  • Dipotassium hexachloroplatinate

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)