Zn2PdPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981368 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zn2PdPt

MP-ID

mp-981368

Elements

Sites

Density

12.7256

g/cm³

Volume

56.41

Å³

Cell a

4.3049

Cell b

4.3049

Cell c

4.3049

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
25.34	3.5150	8.5	(1,1,1)
29.34	3.0440	16.3	(1,1,0)
41.97	2.1525	100.0	(2,1,1)
49.67	1.8356	4.6	(2,2,1)
52.04	1.7575	4.7	(2,2,2)
60.86	1.5220	16.4	(2,2,0)
67.00	1.3967	2.0	(3,2,2)
68.98	1.3613	6.3	(3,2,1)
76.68	1.2427	32.9	(3,3,2)
82.29	1.1717	1.6	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.56167

eV/atom

Energy/atom

-4.00429

eV/atom

Energy above Hull

0.0091

eV/atom

Uncorrected Energy

-23.6660

eV/atom

Volume/atom

14.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

153.945

GPa

G_VRH

-60.020

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.724

Pugh Ratio K/G

-2.565

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.170

Lame λ

193.958

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3843

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2964

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.550

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.668

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.1700

Homogeneous Poisson ν

0.7240

Homogeneity

0.7240

Related Tasks

Related computation task IDs (5)

aaadnszr aaadwoqg aaaegrlc aaaetszy aaafiuhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981368

Reference Citation

The crystal structure and related material properties of Zn2PdPt were obtained from the Materials Project database (MP-ID: mp-981368, 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_Zn2PdPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30491571
_cell_length_b   4.30491571
_cell_length_c   4.30491571
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PdPt
_chemical_formula_sum   'Zn2 Pd1 Pt1'
_cell_volume   56.41296924
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.25000000  0.25000000  0.25000000  1.0
  Pt  Pt3  1  0.75000000  0.75000000  0.75000000  1.0

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