material

ZnPdF6

ID:

mp-13983

DOI:

10.17188/1189858


Tags: Zinc 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
-1.997 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
4.55 g/cm3

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

Decomposes To
Stable
Band Gap
1.589 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
R3 [148]
Hall
-R 3
Point Group
3
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%)

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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 90.5
Cu (mp-30) <1 1 1> <0 0 1> 0.000 22.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.001 203.6
Mg (mp-153) <0 0 1> <0 0 1> 0.001 271.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 158.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 158.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 158.3
Ag (mp-124) <1 1 1> <0 0 1> 0.005 90.5
BN (mp-984) <0 0 1> <0 0 1> 0.006 203.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 271.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 271.4
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.008 122.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 67.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.008 70.7
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.008 124.5
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.008 74.2
C (mp-48) <0 0 1> <0 0 1> 0.013 67.9
Ag (mp-124) <1 0 0> <0 0 1> 0.014 361.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.015 67.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.015 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.015 67.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 67.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.017 67.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.018 282.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.022 67.9
Au (mp-81) <1 0 0> <0 0 1> 0.024 361.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.029 294.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 67.9
Mg (mp-153) <1 0 1> <0 0 1> 0.033 316.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.034 294.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.037 271.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.038 294.1
AlN (mp-661) <0 0 1> <0 0 1> 0.040 158.3
C (mp-66) <1 1 0> <0 0 1> 0.045 90.5
Si (mp-149) <1 1 0> <0 0 1> 0.046 339.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.046 339.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.047 271.4
Si (mp-149) <1 1 1> <0 0 1> 0.047 158.3
InAs (mp-20305) <1 1 0> <0 0 1> 0.047 271.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.048 339.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.049 158.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.052 271.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.057 294.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.057 271.4
Cu (mp-30) <1 0 0> <1 0 0> 0.059 212.0
CdS (mp-672) <0 0 1> <0 0 1> 0.062 203.6
C (mp-66) <1 1 1> <0 0 1> 0.063 22.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.064 271.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.067 296.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 6 35 -17 -2 0
6 60 35 17 2 0
35 35 83 0 0 0
-17 17 0 39 0 2
-2 2 0 0 39 -17
0 0 0 2 -17 27
Compliance Tensor Sij (10-12Pa-1)
26.6 0.5 -11.4 11.4 1.5 0
0.5 26.6 -11.4 -11.4 -1.5 0
-11.4 -11.4 21.7 0 0 0
11.4 -11.4 0 35.9 0 -2.9
1.5 -1.5 0 0 35.9 22.9
0 0 0 -2.9 22.9 52.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
2.65
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.02 0.05 0.14
0.05 3.99 0.09
0.14 0.09 4.22
Dielectric Tensor εij (total)
7.00 0.16 0.46
0.16 6.87 0.32
0.46 0.32 7.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.08
Polycrystalline dielectric constant εpoly
(total)
7.17
Refractive Index n
2.02
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: F Zn Pd
Final Energy/Atom
-3.8677 eV
Corrected Energy
-30.9412 eV
-30.9412 eV = -30.9412 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26165

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)