material

PdPtF6

ID:

mp-8547

DOI:

10.17188/1309150


Tags: Palladium hexafluoroplatinate

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.615 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
6.14 g/cm3

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

Decomposes To
Stable
Band Gap
0.772 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

Electronic Structure

Topological data for ICSD ID 64661 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 163.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 303.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 303.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 163.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 303.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.004 93.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.004 279.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.007 209.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.008 23.3
GaN (mp-804) <0 0 1> <0 0 1> 0.008 279.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.012 139.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.012 300.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 93.3
Ni (mp-23) <1 1 1> <0 0 1> 0.014 279.9
GaN (mp-804) <1 0 1> <0 0 1> 0.014 326.5
Te2W (mp-22693) <1 1 0> <1 0 0> 0.014 225.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.015 150.0
InP (mp-20351) <1 1 0> <1 0 0> 0.020 150.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 209.9
BN (mp-984) <1 1 1> <1 0 1> 0.021 235.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.022 225.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.022 70.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 209.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.024 23.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.024 209.9
Mg (mp-153) <1 0 0> <1 0 0> 0.025 150.0
AlN (mp-661) <0 0 1> <0 0 1> 0.026 163.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.026 279.9
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.027 264.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 279.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.027 303.2
GaN (mp-804) <1 0 0> <1 0 0> 0.028 150.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.028 116.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.031 303.2
BN (mp-984) <0 0 1> <0 0 1> 0.035 70.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.036 279.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.043 300.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.043 349.8
Cu (mp-30) <1 1 0> <1 0 0> 0.045 75.0
Au (mp-81) <1 1 0> <0 0 1> 0.054 373.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.054 373.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.055 70.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.055 303.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.056 23.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.056 303.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.058 303.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.061 373.1
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.064 264.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.065 373.1
C (mp-48) <1 1 1> <1 0 1> 0.066 235.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
54 11 35 -17 4 0
11 54 35 17 -4 0
35 35 74 0 0 0
-17 17 0 36 0 -4
4 -4 0 0 36 -17
0 0 0 -4 -17 22
Compliance Tensor Sij (10-12Pa-1)
35.8 -2.9 -15.9 18.5 -4.7 0
-2.9 35.8 -15.9 -18.5 4.7 0
-15.9 -15.9 29 0 0 0
18.5 -18.5 0 46.2 0 9.3
-4.7 4.7 0 0 46.2 37
0 0 0 9.3 37 77.5
Shear Modulus GV
26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
4.16
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.05 -0.00 -0.00
0.00 6.05 0.00
-0.00 0.00 6.91
Dielectric Tensor εij (total)
7.69 -0.00 -0.00
0.00 7.69 0.00
-0.00 0.00 9.14
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.34
Polycrystalline dielectric constant εpoly
(total)
8.18
Refractive Index n
2.52
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdPtF6 (mp-5858) 0.1504 0.000 3
CdPdF6 (mp-13984) 0.1801 0.000 3
CdRhF6 (mp-15638) 0.1913 0.000 3
LiAuF6 (mp-1079483) 0.1842 0.000 3
LiPtF6 (mp-1095099) 0.1759 0.000 3
Cs2LiAl3F12 (mp-13634) 0.6503 0.000 4
RuF3 (mp-1080618) 0.2617 0.000 2
IrF3 (mp-2437) 0.2833 0.005 2
Zr3O (mp-14024) 0.2781 0.000 2
NiF3 (mp-614777) 0.2281 0.000 2
RhF3 (mp-2068) 0.2744 0.000 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: F Pd Pt
Final Energy/Atom
-4.0855 eV
Corrected Energy
-32.6842 eV
-32.6842 eV = -32.6842 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 64661
Submitted by
User remarks:
  • Palladium hexafluoroplatinate

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)