material

K2PdF6

ID:

mp-7979

DOI:

10.17188/1307879


Tags: 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
Unknown
Formation Energy / Atom
-2.405 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 ↑ ↓

  • 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.52 -0.00 0.00
-0.00 2.52 0.00
0.00 0.00 2.35
Dielectric Tensor εij (total)
7.33 0.00 -0.00
0.00 7.33 0.00
-0.00 0.00 11.64
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.46
Polycrystalline dielectric constant εpoly
(total)
8.77
Refractive Index n
1.57
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
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

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)