Zr3Al3PdPt2

High-Entropy Materials HEA

MP-ID: mp-3294746 · Space group: P-62c (#190)

Materials Project API

Basic Information

Formula

Zr3Al3PdPt2

MP-ID

mp-3294746

Elements

Sites

Density

8.8822

g/cm³

Volume

318.27

Å³

Cell a

7.1304

Cell b

7.1304

Cell c

7.2283

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62c

Point Group

-6m2

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
14.34	6.1751	33.6	(1,0,-1,0)
18.90	4.6951	3.9	(1,0,-1,1)
24.98	3.5652	90.8	(2,-1,-1,0)
28.62	3.1192	36.6	(1,0,-1,2)
28.92	3.0876	1.6	(2,0,-2,0)
31.51	2.8394	1.6	(2,0,-2,1)
31.51	2.8394	3.1	(2,-2,0,1)
35.36	2.5381	91.7	(2,-1,-1,2)
38.34	2.3475	100.0	(2,0,-2,2)
38.57	2.3340	21.0	(3,-1,-2,0)
40.17	2.2446	16.6	(1,0,-1,3)
40.62	2.2211	9.7	(3,-1,-2,1)
43.99	2.0584	60.3	(3,0,-3,0)
46.31	1.9607	45.4	(3,-1,-2,2)
47.89	1.8995	6.6	(2,0,-2,3)
50.51	1.8071	18.1	(0,0,0,4)
51.06	1.7886	1.9	(3,0,-3,2)
51.06	1.7886	3.8	(3,-3,0,2)
51.25	1.7826	14.7	(4,-2,-2,0)
51.25	1.7826	7.3	(2,-4,2,0)
53.50	1.7127	7.8	(4,-1,-3,0)
53.50	1.7127	3.9	(3,-4,1,0)
54.76	1.6764	7.4	(3,-1,-2,3)
57.15	1.6119	10.2	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-1.05391

eV/atom

Energy/atom

-24.87409

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8741

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

1.0137

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0689

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000220

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

0.2802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3872

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.235

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294746

Reference Citation

The crystal structure and related material properties of Zr3Al3PdPt2 were obtained from the Materials Project database (MP-ID: mp-3294746, 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_Zr3Al3PdPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13038875
_cell_length_b   7.13038813
_cell_length_c   7.22831255
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al3PdPt2
_chemical_formula_sum   'Zr6 Al6 Pd2 Pt4'
_cell_volume   318.26870783
_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  0.02270818  0.60258498  0.75000000  1.0
  Zr  Zr1  1  0.97729182  0.57987780  0.25000000  1.0
  Zr  Zr2  1  0.60258498  0.02270818  0.25000000  1.0
  Zr  Zr3  1  0.57987780  0.97729182  0.75000000  1.0
  Zr  Zr4  1  0.42012220  0.39741502  0.25000000  1.0
  Zr  Zr5  1  0.39741502  0.42012220  0.75000000  1.0
  Al  Al6  1  0.00000000  0.25619671  0.50000000  1.0
  Al  Al7  1  0.74380329  0.74380329  0.00000000  1.0
  Al  Al8  1  0.00000000  0.25619671  0.00000000  1.0
  Al  Al9  1  0.25619671  1.00000000  0.50000000  1.0
  Al  Al10  1  0.25619671  1.00000000  0.00000000  1.0
  Al  Al11  1  0.74380329  0.74380329  0.50000000  1.0
  Pd  Pd12  1  0.00000000  0.00000000  0.25000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt14  1  0.33333300  0.66666700  0.46906680  1.0
  Pt  Pt15  1  0.66666700  0.33333300  0.53093320  1.0
  Pt  Pt16  1  0.66666700  0.33333300  0.96906680  1.0
  Pt  Pt17  1  0.33333300  0.66666700  0.03093320  1.0

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