material

K2PdCl4

ID:

mp-22956

DOI:

10.17188/1199111


Tags: Dipotassium tetrachloropalladate(II) Potassium tetrachloropalladate(II) High pressure experimental phase Dipotassium tetrachloropalladate Potassium tetrachloropalladate

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
-1.714 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
2.51 g/cm3

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

Decomposes To
Stable
Band Gap
1.417 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
KCl (mp-23193) <1 0 0> <0 0 1> 0.001 205.0
C (mp-66) <1 0 0> <0 0 1> 0.001 51.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.001 256.2
WS2 (mp-224) <1 1 1> <1 0 1> 0.002 237.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.003 237.9
WS2 (mp-224) <0 0 1> <1 0 1> 0.003 237.9
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.004 200.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.007 211.3
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.011 271.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.012 256.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.013 200.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.014 256.2
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.016 200.1
BN (mp-984) <1 0 1> <1 1 1> 0.019 200.1
WS2 (mp-224) <1 1 0> <1 0 1> 0.021 237.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.022 256.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.025 271.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.025 332.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.027 128.1
C (mp-48) <1 0 1> <1 1 1> 0.028 200.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.028 256.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.029 85.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.029 150.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.030 256.1
BN (mp-984) <1 0 0> <0 0 1> 0.032 153.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.033 90.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.034 211.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.034 213.4
Mg (mp-153) <1 0 0> <1 0 0> 0.034 150.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.035 256.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.037 211.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.037 128.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.038 120.7
Mg (mp-153) <1 1 1> <1 1 0> 0.038 298.8
CdS (mp-672) <1 0 0> <1 1 0> 0.038 85.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.039 181.1
Mg (mp-153) <0 0 1> <1 1 1> 0.040 200.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.041 205.0
GaP (mp-2490) <1 0 0> <1 1 0> 0.042 298.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.043 256.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.044 90.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.044 90.6
C (mp-66) <1 1 0> <1 0 1> 0.044 178.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.045 211.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.047 181.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.047 181.1
BN (mp-984) <0 0 1> <1 0 0> 0.048 271.7
GaTe (mp-542812) <1 0 1> <1 1 0> 0.049 298.8
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.051 298.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.051 271.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 6 6 0 0 0
6 29 6 0 0 0
6 6 29 0 0 0
0 0 0 4 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
48.7 -8.2 -8.2 0 0 0
-8.2 38 -6.3 0 0 0
-8.2 -6.3 38 0 0 0
0 0 0 222.9 0 0
0 0 0 0 190.3 0
0 0 0 0 0 190.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtCl4 (mp-22934) 0.0954 0.000 3
K2PdBr4 (mp-27138) 0.0665 0.000 3
Tl2PdCl4 (mp-29889) 0.1346 0.000 3
K2PtBr4 (mp-27243) 0.1093 0.006 3
Rb2PdCl4 (mp-1025201) 0.2647 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 Pd
Final Energy/Atom
-3.4865 eV
Corrected Energy
-24.4054 eV
-24.4054 eV = -24.4054 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68769
  • 65034
  • 2723
  • 27522
  • 73506
  • 23997
  • 65036
  • 39852
  • 65035
  • 73505
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium tetrachloropalladate

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)