Y8Pd12Pt12Pb

High-Entropy Materials HEA

MP-ID: mp-3292923 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Y8Pd12Pt12Pb

MP-ID

mp-3292923

Elements

Sites

Density

12.8047

g/cm³

Volume

588.30

Å³

Cell a

8.3791

Cell b

8.3791

Cell c

8.3791

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
14.95	5.9250	7.5	(1,1,0)
21.21	4.1896	12.0	(2,0,0)
26.05	3.4208	9.1	(2,1,1)
32.04	2.7931	4.6	(2,2,1)
37.17	2.4189	100.0	(2,2,2)
38.75	2.3240	9.0	(3,2,0)
40.27	2.2394	16.0	(3,2,1)
43.19	2.0948	59.2	(4,0,0)
44.59	2.0322	9.5	(3,2,2)
45.95	1.9750	2.7	(3,3,0)
48.59	1.8736	2.1	(4,2,0)
51.13	1.7864	7.6	(3,3,2)
53.58	1.7104	1.2	(4,2,2)
54.78	1.6758	1.9	(4,3,0)
55.96	1.6433	1.4	(4,3,1)
59.40	1.5560	2.7	(4,3,2)
60.52	1.5298	1.4	(5,2,1)
62.73	1.4812	33.5	(4,4,0)
63.81	1.4586	1.3	(5,2,2)
67.01	1.3965	1.5	(4,4,2)
69.10	1.3593	4.2	(6,1,1)
72.19	1.3086	2.9	(6,2,1)
73.20	1.2929	1.6	(5,4,1)
75.22	1.2632	29.4	(6,2,2)

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Energy Properties

Formation Energy/atom

-0.96104

eV/atom

Energy/atom

-34.66322

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6632

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0084

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

Pd · 0.364

Element Family

4d-TM

Solute Fraction

0.636

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

0.2911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4403

smaller = more stable mixing

VEC

8.121

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292923

Reference Citation

The crystal structure and related material properties of Y8Pd12Pt12Pb were obtained from the Materials Project database (MP-ID: mp-3292923, 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_Y8Pd12Pt12Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37914302
_cell_length_b   8.37914302
_cell_length_c   8.37914302
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8Pd12Pt12Pb
_chemical_formula_sum   'Y8 Pd12 Pt12 Pb1'
_cell_volume   588.29994774
_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
  Y  Y0  1  0.25280534  0.25280534  0.25280534  1.0
  Y  Y1  1  0.74719466  0.74719466  0.74719466  1.0
  Y  Y2  1  0.74719466  0.74719466  0.25280534  1.0
  Y  Y3  1  0.74719466  0.25280534  0.74719466  1.0
  Y  Y4  1  0.25280534  0.25280534  0.74719466  1.0
  Y  Y5  1  0.25280534  0.74719466  0.25280534  1.0
  Y  Y6  1  0.25280534  0.74719466  0.74719466  1.0
  Y  Y7  1  0.74719466  0.25280534  0.25280534  1.0
  Pd  Pd8  1  0.25540352  0.50000000  0.50000000  1.0
  Pd  Pd9  1  0.74459648  0.50000000  0.50000000  1.0
  Pd  Pd10  1  0.50000000  0.25540352  0.50000000  1.0
  Pd  Pd11  1  0.50000000  0.74459648  0.50000000  1.0
  Pd  Pd12  1  0.50000000  0.50000000  0.25540352  1.0
  Pd  Pd13  1  0.50000000  0.50000000  0.74459648  1.0
  Pd  Pd14  1  0.31700476  0.00000000  0.00000000  1.0
  Pd  Pd15  1  0.68299524  0.00000000  0.00000000  1.0
  Pd  Pd16  1  0.00000000  0.31700476  0.00000000  1.0
  Pd  Pd17  1  0.00000000  0.68299524  0.00000000  1.0
  Pd  Pd18  1  0.00000000  0.00000000  0.31700476  1.0
  Pd  Pd19  1  0.00000000  0.00000000  0.68299524  1.0
  Pt  Pt20  1  0.26681574  0.50000000  0.00000000  1.0
  Pt  Pt21  1  0.73318426  0.50000000  0.00000000  1.0
  Pt  Pt22  1  0.00000000  0.26681574  0.50000000  1.0
  Pt  Pt23  1  0.50000000  0.26681574  0.00000000  1.0
  Pt  Pt24  1  0.00000000  0.73318426  0.50000000  1.0
  Pt  Pt25  1  0.50000000  0.73318426  0.00000000  1.0
  Pt  Pt26  1  0.50000000  0.00000000  0.26681574  1.0
  Pt  Pt27  1  0.26681574  0.00000000  0.50000000  1.0
  Pt  Pt28  1  0.50000000  0.00000000  0.73318426  1.0
  Pt  Pt29  1  0.73318426  0.00000000  0.50000000  1.0
  Pt  Pt30  1  0.00000000  0.50000000  0.26681574  1.0
  Pt  Pt31  1  0.00000000  0.50000000  0.73318426  1.0
  Pb  Pb32  1  0.00000000  0.00000000  0.00000000  1.0

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