KPt4Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201997 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KPt4Pb

MP-ID

mp-3201997

Elements

Sites

Density

14.7918

g/cm³

Volume

115.25

Å³

Cell a

5.4624

Cell b

5.4624

Cell c

5.4624

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.91	4.4601	41.4	(1,0,0)
23.03	3.8625	9.7	(1,1,0)
32.79	2.7312	3.2	(1,0,-1)
32.79	2.7312	16.1	(2,1,1)
38.66	2.3292	33.3	(2,1,0)
38.66	2.3292	100.0	(1,-1,1)
40.45	2.2300	55.9	(2,0,0)
40.45	2.2300	18.6	(0,2,0)
47.05	1.9313	16.2	(2,2,0)
51.57	1.7723	2.6	(2,0,-1)
51.57	1.7723	7.0	(1,1,3)
53.01	1.7274	3.7	(2,-1,1)
58.54	1.5769	4.3	(3,0,1)
58.54	1.5769	2.5	(2,3,3)
62.47	1.4867	35.9	(3,0,0)
62.47	1.4867	8.3	(2,-1,2)
68.74	1.3656	6.6	(2,0,-2)
68.74	1.3656	13.2	(4,2,2)
68.74	1.3656	13.2	(2,-2,0)
68.74	1.3656	6.6	(2,4,2)
72.37	1.3058	1.0	(3,1,-1)
72.37	1.3058	3.7	(2,-1,-2)
72.37	1.3058	3.0	(3,4,2)
73.56	1.2875	1.1	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.26488

eV/atom

Energy/atom

-44.97392

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.9739

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

1.0000

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

5.7352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5481

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.908

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (1)

aaahaert

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201997

Reference Citation

The crystal structure and related material properties of KPt4Pb were obtained from the Materials Project database (MP-ID: mp-3201997, 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_KPt4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46243684
_cell_length_b   5.46243587
_cell_length_c   5.46243670
_cell_angle_alpha   60.00000089
_cell_angle_beta   60.00000672
_cell_angle_gamma   59.99999865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPt4Pb
_chemical_formula_sum   'K1 Pt4 Pb1'
_cell_volume   115.25087191
_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  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt1  1  0.12472203  0.62583390  0.12472203  1.0
  Pt  Pt2  1  0.12472203  0.12472203  0.62583390  1.0
  Pt  Pt3  1  0.62583390  0.12472203  0.12472203  1.0
  Pt  Pt4  1  0.12472203  0.12472203  0.12472203  1.0
  Pb  Pb5  1  0.75000000  0.75000000  0.75000000  1.0

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