material

K2PdCl6
ID:

mp-23067
DOI:

10.17188/1199211

Tags: Potassium hexachloropalladate(IV) Dipotassium hexachloropalladate(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
NM
Formation Energy / Atom
-1.540 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
2.65 g/cm3

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

Decomposes To
Stable
Band Gap
1.327 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

Electronic Structure

Topological data for ICSD ID 33709 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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> 0.000 141.1
Ge (mp-32) <1 1 1> <1 1 1> 0.000 172.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 141.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.004 141.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.004 172.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.005 199.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.007 141.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.009 141.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.009 172.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.014 199.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.020 299.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.055 299.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.074 199.6
Ag (mp-124) <1 1 1> <1 0 0> 0.076 299.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.077 299.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.083 141.1
Au (mp-81) <1 1 1> <1 0 0> 0.083 299.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.084 172.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.097 199.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.103 299.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.115 199.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.130 199.6
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.138 141.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.174 299.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
20 8 8 0 0 0
8 20 8 0 0 0
8 8 20 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)
66.1 -19.1 -19.1 0 0 0
-19.1 66.1 -19.1 0 0 0
-19.1 -19.1 66.1 0 0 0
0 0 0 137.4 0 0
0 0 0 0 137.4 0
0 0 0 0 0 137.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.57 -0.00 0.00
-0.00 3.57 0.00
0.00 0.00 3.57
Dielectric Tensor εij (total)
9.85 -0.00 0.00
-0.00 9.85 0.00
0.00 0.00 9.85
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.57
Polycrystalline dielectric constant εpoly
(total)
9.85
Refractive Index n
1.89
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtCl6 (mp-23513) 0.0012 0.000 3
K2TiCl6 (mp-27839) 0.0048 0.000 3
Pt(NF3)2 (mp-1080536) 0.0077 1.021 3
Rb2PtI6 (mp-28110) 0.0005 0.000 3
Ir(NCl3)2 (mp-1078528) 0.0060 1.051 3
Cs4TlSbCl12 (mp-650007) 0.7117 0.000 4
LiMgH6Ir (mp-866640) 0.3222 0.000 4
Rb19O3 (mp-779582) 0.6276 0.043 2
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: K_sv Pd Cl
Final Energy/Atom
-3.1976 eV
Corrected Energy
-32.4620 eV
Uncorrected energy = -28.7780 eV Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV Corrected energy = -32.4620 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 33709
  • 73723
  • 65037
  • 65039
  • 65038
Submitted by
User remarks:
  • Potassium hexachloropalladate(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)