K2PdPt3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201953 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K2PdPt3

MP-ID

mp-3201953

Elements

Sites

Density

10.8854

g/cm³

Volume

117.44

Å³

Cell a

5.4554

Cell b

5.5376

Cell c

5.5376

α Angle

120.95

β Angle

119.48

γ Angle

90.05

Space Group

R-3m

Point Group

-3m

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
19.49	4.5553	100.0	(0,1,-1)
19.88	4.4658	34.6	(1,0,0)
19.88	4.4658	69.1	(0,1,0)
22.88	3.8876	5.7	(0,0,1)
22.90	3.8841	2.8	(1,1,-1)
32.33	2.7694	4.9	(1,-1,1)
32.34	2.7682	9.7	(0,2,-1)
38.03	2.3664	29.3	(1,-2,1)
38.05	2.3648	14.6	(1,2,-2)
38.45	2.3410	28.7	(1,0,1)
38.45	2.3410	28.7	(1,0,-2)
38.48	2.3395	14.3	(1,2,-1)
38.48	2.3395	14.3	(2,1,-2)
38.67	2.3286	30.4	(0,1,1)
38.67	2.3286	30.4	(2,-1,-1)
38.69	2.3271	30.3	(2,1,-1)
39.57	2.2776	48.9	(0,2,-2)
40.39	2.2329	45.8	(2,0,0)
40.40	2.2329	91.7	(0,2,0)
46.73	1.9438	47.9	(0,0,2)
46.78	1.9421	23.9	(2,2,-2)
50.57	1.8048	3.1	(1,-2,2)
50.59	1.8041	3.1	(0,3,-2)
50.59	1.8041	3.1	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.23259

eV/atom

Energy/atom

-31.80928

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8093

eV/atom

Volume/atom

19.57

Å³

c/a Ratio

1.0151

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6794

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201953

Reference Citation

The crystal structure and related material properties of K2PdPt3 were obtained from the Materials Project database (MP-ID: mp-3201953, 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

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Raw CIF Data

# generated using pymatgen
data_K2PdPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45538759
_cell_length_b   5.53755012
_cell_length_c   5.53754979
_cell_angle_alpha   120.95081968
_cell_angle_beta   119.47966522
_cell_angle_gamma   90.05146034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PdPt3
_chemical_formula_sum   'K2 Pd1 Pt3'
_cell_volume   117.44193047
_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
  K  K0  1  0.37430624  0.12561766  0.24868858  1.0
  K  K1  1  0.62569376  0.87438234  0.75131042  1.0
  Pd  Pd2  1  0.00000000  0.49999900  0.49999900  1.0
  Pt  Pt3  1  0.00000000  0.49999900  0.00000000  1.0
  Pt  Pt4  1  0.50000100  0.50000100  0.00000000  1.0
  Pt  Pt5  1  0.00000000  0.00000000  0.49999900  1.0

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