material

K2PdF6

ID:

mp-7979

DOI:

10.17188/1307879


Tags: High pressure experimental phase Potassium hexafluoropalladate(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
Non-magnetic
Formation Energy / Atom
-2.403 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
3.49 g/cm3

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

Decomposes To
Stable
Band Gap
2.040 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 1> <0 0 1> 0.001 207.7
CdS (mp-672) <1 0 1> <1 0 0> 0.001 196.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 207.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 207.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.004 163.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.004 196.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.004 285.7
C (mp-66) <1 1 1> <0 0 1> 0.005 89.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.005 336.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.007 308.3
C (mp-66) <1 1 0> <1 1 0> 0.007 145.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.007 89.0
AlN (mp-661) <1 1 1> <1 1 0> 0.009 339.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 89.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.010 284.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.011 242.8
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.013 170.7
GaAs (mp-2534) <1 1 1> <1 0 1> 0.014 285.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.015 194.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.016 285.7
Ge (mp-32) <1 1 1> <1 0 1> 0.016 285.7
Cu (mp-30) <1 0 0> <0 0 1> 0.018 207.7
Ag (mp-124) <1 1 1> <0 0 1> 0.018 29.7
C (mp-48) <0 0 1> <1 0 1> 0.020 163.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.021 118.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.021 242.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.021 207.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.022 196.2
BN (mp-984) <1 0 0> <1 0 0> 0.023 196.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.025 308.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.025 308.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.026 207.7
Ag (mp-124) <1 0 0> <1 0 1> 0.026 122.5
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.029 140.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.029 280.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.030 140.2
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.032 285.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.033 204.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.034 308.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.035 308.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.036 308.3
BN (mp-984) <0 0 1> <1 1 0> 0.036 242.8
Cu (mp-30) <1 1 0> <1 1 0> 0.036 145.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.037 207.7
SiC (mp-8062) <1 0 0> <1 0 1> 0.037 285.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.040 118.7
Au (mp-81) <1 1 1> <0 0 1> 0.041 29.7
BN (mp-984) <1 1 0> <0 0 1> 0.044 267.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.048 280.3
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.048 284.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 18 13 4 0 0
18 50 13 -4 -0 0
13 13 35 -0 0 0
4 -4 -0 5 0 -0
0 -0 0 0 5 4
0 0 0 -0 4 16
Compliance Tensor Sij (10-12Pa-1)
27.6 -10.2 -6.6 -28.1 0 0
-10.2 27.6 -6.6 28.1 0 0
-6.6 -6.6 33.6 0 0 0
-28.1 28.1 0 225.3 0 0
0 0 0 0 225.3 -56.2
0 0 0 0 -56.2 75.6
Shear Modulus GV
11 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
2.81
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SF6 (mp-975) 0.6499 0.002 2
MoF6 (mp-648545) 0.6002 0.000 2
K2IrF6 (mp-11174) 0.2278 0.000 3
Rb2IrF6 (mp-554337) 0.2910 0.000 3
Rb2PtF6 (mp-8192) 0.1769 0.000 3
K2PtF6 (mp-3821) 0.1800 0.000 3
K2RhF6 (mp-8018) 0.1713 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: F K_sv Pd
Final Energy/Atom
-4.1712 eV
Corrected Energy
-37.5409 eV
-37.5409 eV = -37.5409 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27486
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium hexafluoropalladate(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)