Zr3Zn3Pd2Pt

High-Entropy Materials HEA

MP-ID: mp-3296684 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Zr3Zn3Pd2Pt

MP-ID

mp-3296684

Elements

Sites

Density

9.3632

g/cm³

Volume

311.36

Å³

Cell a

7.2054

Cell b

7.2054

Cell c

6.9250

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

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
14.19	6.2401	9.1	(1,0,-1,0)
14.19	6.2401	18.1	(1,-1,0,0)
19.15	4.6357	1.6	(1,0,-1,1)
24.71	3.6027	46.4	(2,-1,-1,0)
25.73	3.4625	4.0	(0,0,0,2)
28.61	3.1200	5.2	(2,0,-2,0)
29.50	3.0276	32.3	(1,0,-1,2)
31.45	2.8446	3.4	(2,0,-2,1)
35.97	2.4964	47.3	(2,-1,-1,2)
35.97	2.4964	94.7	(1,1,-2,2)
38.16	2.3585	23.6	(3,-1,-2,0)
38.16	2.3585	30.4	(2,-3,1,0)
38.85	2.3178	100.0	(2,0,-2,2)
38.85	2.3178	50.0	(0,2,-2,2)
40.40	2.2326	3.7	(3,-1,-2,1)
40.40	2.2326	3.9	(2,-3,1,1)
41.72	2.1649	9.8	(1,0,-1,3)
43.51	2.0800	36.5	(3,0,-3,0)
43.51	2.0800	73.1	(3,-3,0,0)
46.59	1.9493	71.9	(3,-1,-2,2)
49.09	1.8557	3.5	(2,0,-2,3)
50.68	1.8014	10.4	(4,-2,-2,0)
50.68	1.8014	5.2	(2,-4,2,0)
51.24	1.7830	7.1	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.71879

eV/atom

Energy/atom

-22.09543

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0954

eV/atom

Volume/atom

17.30

Å³

c/a Ratio

0.9611

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3349

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3717

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296684

Reference Citation

The crystal structure and related material properties of Zr3Zn3Pd2Pt were obtained from the Materials Project database (MP-ID: mp-3296684, 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_Zr3Zn3Pd2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20539138
_cell_length_b   7.20539022
_cell_length_c   6.92495028
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Zn3Pd2Pt
_chemical_formula_sum   'Zr6 Zn6 Pd4 Pt2'
_cell_volume   311.35969102
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.74398830  0.05541818  0.00000000  1.0
  Zr  Zr1  1  0.31142888  0.25601170  0.00000000  1.0
  Zr  Zr2  1  0.94458182  0.68857112  0.00000000  1.0
  Zr  Zr3  1  0.34742234  0.27414859  0.50000000  1.0
  Zr  Zr4  1  0.72585141  0.07327375  0.50000000  1.0
  Zr  Zr5  1  0.92672625  0.65257766  0.50000000  1.0
  Zn  Zn6  1  0.59958631  0.66377386  0.74992017  1.0
  Zn  Zn7  1  0.06418655  0.40041369  0.74992017  1.0
  Zn  Zn8  1  0.33622614  0.93581345  0.74992017  1.0
  Zn  Zn9  1  0.59958631  0.66377386  0.25007983  1.0
  Zn  Zn10  1  0.06418655  0.40041369  0.25007983  1.0
  Zn  Zn11  1  0.33622614  0.93581345  0.25007983  1.0
  Pd  Pd12  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd13  1  0.33333300  0.66666700  0.50000000  1.0
  Pd  Pd14  1  0.66666700  0.33333300  0.77566066  1.0
  Pd  Pd15  1  0.66666700  0.33333300  0.22433934  1.0
  Pt  Pt16  1  0.00000000  0.00000000  0.27305325  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.72694675  1.0

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