PdPtF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8547 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

PdPtF6

MP-ID

mp-8547

Elements

Sites

Density

6.6117

g/cm³

Volume

104.35

Å³

Cell a

5.5678

Cell b

5.5678

Cell c

5.5678

α Angle

53.80

β Angle

53.80

γ Angle

53.80

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.69	4.7477	15.4	(1,1,1)
21.30	4.1716	11.7	(1,0,0)
21.30	4.1716	11.7	(0,1,0)
21.30	4.1716	11.7	(0,0,1)
23.92	3.7203	100.0	(0,1,1)
23.92	3.7203	100.0	(1,0,1)
23.92	3.7203	100.0	(1,1,0)
32.46	2.7586	45.9	(2,1,1)
32.46	2.7586	45.9	(1,1,2)
32.46	2.7586	45.9	(1,2,1)
35.64	2.5189	23.1	(1,-1,0)
35.64	2.5189	23.1	(1,0,-1)
35.64	2.5189	23.1	(0,1,-1)
37.71	2.3852	1.9	(2,1,2)
37.71	2.3852	1.9	(1,2,2)
37.71	2.3852	1.9	(2,2,1)
37.90	2.3738	11.3	(2,2,2)
40.54	2.2251	8.8	(0,2,1)
40.54	2.2251	8.8	(1,0,2)
40.54	2.2251	8.8	(2,1,0)
41.90	2.1563	1.2	(1,-1,-1)
41.90	2.1563	1.2	(1,-1,1)
41.90	2.1563	1.2	(1,1,-1)
43.38	2.0858	20.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.59753

eV/atom

Energy/atom

-4.43984

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1248

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0009

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.5627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7537

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

F-rich Multi-Component

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (6)

aaacmyrp aaadmwkf aaaemdmi aaaeuptr aaaezrku aaafdekh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8547

Reference Citation

The crystal structure and related material properties of PdPtF6 were obtained from the Materials Project database (MP-ID: mp-8547, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PdPtF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56781027
_cell_length_b   5.56780337
_cell_length_c   5.56781005
_cell_angle_alpha   53.79667092
_cell_angle_beta   53.79671462
_cell_angle_gamma   53.79687967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdPtF6
_chemical_formula_sum   'Pd1 Pt1 F6'
_cell_volume   104.35278477
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pd  Pd0  1  -0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.09840209  0.43173487  0.73017117  1.0
  F  F3  1  0.43173587  0.73016717  0.09840309  1.0
  F  F4  1  0.26983183  0.90159791  0.56826213  1.0
  F  F5  1  0.56826413  0.26983283  0.90159691  1.0
  F  F6  1  0.90159791  0.56826513  0.26982883  1.0
  F  F7  1  0.73016817  0.09840209  0.43173787  1.0

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