KP8(Pt8Pb)3

High-Entropy Materials HEA

MP-ID: mp-3292729 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

KP8(Pt8Pb)3

MP-ID

mp-3292729

Elements

Sites

Density

15.0804

g/cm³

Volume

615.59

Å³

Cell a

8.5068

Cell b

8.5068

Cell c

8.5068

α Angle

89.89

β Angle

89.89

γ Angle

89.89

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
10.40	8.5067	6.6	(1,0,0)
14.71	6.0210	3.3	(1,1,0)
14.74	6.0094	3.0	(1,0,-1)
18.03	4.9209	6.5	(1,1,1)
18.07	4.9082	20.1	(1,1,-1)
23.36	3.8073	9.0	(2,1,0)
23.40	3.8014	2.1	(2,0,-1)
25.61	3.4785	1.6	(2,1,1)
25.66	3.4717	1.1	(2,1,-1)
29.68	3.0105	2.4	(2,2,0)
29.73	3.0047	2.3	(2,0,-2)
31.50	2.8405	15.7	(2,2,1)
31.55	2.8356	25.2	(2,2,-1)
31.58	2.8331	50.4	(2,1,-2)
33.33	2.6885	1.2	(3,0,-1)
34.94	2.5680	51.7	(3,1,1)
34.99	2.5644	100.0	(3,1,-1)
35.02	2.5626	48.4	(3,-1,-1)
36.52	2.4604	2.3	(2,2,2)
36.62	2.4541	9.6	(2,2,-2)
38.11	2.3614	26.3	(3,2,0)
38.18	2.3572	17.2	(3,0,-2)
39.58	2.2770	32.2	(3,2,1)
39.64	2.2738	22.0	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.43166

eV/atom

Energy/atom

-41.61487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.6149

eV/atom

Volume/atom

17.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

2.0466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2409

smaller = more stable mixing

VEC

8.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.517

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfixl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292729

Reference Citation

The crystal structure and related material properties of KP8(Pt8Pb)3 were obtained from the Materials Project database (MP-ID: mp-3292729, 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_KP8(Pt8Pb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50675047
_cell_length_b   8.50675047
_cell_length_c   8.50675047
_cell_angle_alpha   89.88921792
_cell_angle_beta   89.88921792
_cell_angle_gamma   89.88921792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KP8(Pt8Pb)3
_chemical_formula_sum   'K1 P8 Pt24 Pb3'
_cell_volume   615.58587895
_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  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.80511769  0.30266315  0.19060867  1.0
  P  P2  1  0.19060867  0.80511769  0.30266315  1.0
  P  P3  1  0.69399232  0.69399232  0.69399232  1.0
  P  P4  1  0.30266315  0.19060867  0.80511769  1.0
  P  P5  1  0.19488231  0.69733685  0.80939133  1.0
  P  P6  1  0.80939133  0.19488231  0.69733685  1.0
  P  P7  1  0.30600768  0.30600768  0.30600768  1.0
  P  P8  1  0.69733685  0.80939133  0.19488231  1.0
  Pt  Pt9  1  0.41976001  0.84489924  0.15894591  1.0
  Pt  Pt10  1  0.57850339  0.34709247  0.33911584  1.0
  Pt  Pt11  1  0.07744554  0.16049561  0.65148069  1.0
  Pt  Pt12  1  0.92417179  0.65378165  0.83663074  1.0
  Pt  Pt13  1  0.15894591  0.41976001  0.84489924  1.0
  Pt  Pt14  1  0.33911584  0.57850339  0.34709247  1.0
  Pt  Pt15  1  0.65148069  0.07744554  0.16049561  1.0
  Pt  Pt16  1  0.83663074  0.92417179  0.65378165  1.0
  Pt  Pt17  1  0.84489924  0.15894591  0.41976001  1.0
  Pt  Pt18  1  0.34709247  0.33911584  0.57850339  1.0
  Pt  Pt19  1  0.16049561  0.65148069  0.07744554  1.0
  Pt  Pt20  1  0.65378165  0.83663074  0.92417179  1.0
  Pt  Pt21  1  0.58023999  0.15510076  0.84105409  1.0
  Pt  Pt22  1  0.42149661  0.65290753  0.66088416  1.0
  Pt  Pt23  1  0.92255446  0.83950439  0.34851931  1.0
  Pt  Pt24  1  0.07582821  0.34621835  0.16336926  1.0
  Pt  Pt25  1  0.84105409  0.58023999  0.15510076  1.0
  Pt  Pt26  1  0.66088416  0.42149661  0.65290753  1.0
  Pt  Pt27  1  0.34851931  0.92255446  0.83950439  1.0
  Pt  Pt28  1  0.16336926  0.07582821  0.34621835  1.0
  Pt  Pt29  1  0.15510076  0.84105409  0.58023999  1.0
  Pt  Pt30  1  0.65290753  0.66088416  0.42149661  1.0
  Pt  Pt31  1  0.83950439  0.34851931  0.92255446  1.0
  Pt  Pt32  1  0.34621835  0.16336926  0.07582821  1.0
  Pb  Pb33  1  0.50000000  0.50000000  0.00000000  1.0
  Pb  Pb34  1  0.50000000  0.00000000  0.50000000  1.0
  Pb  Pb35  1  0.00000000  0.50000000  0.50000000  1.0

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