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AlZn2Pd3Pt2

High-Entropy Materials HEA

MP-ID: mp-3254952 · Space group: Pbam (#55)

Basic Information

Formula
AlZn2Pd3Pt2
MP-ID
mp-3254952
Elements
4
Sites
16
Density
12.5145
g/cm³
Volume
230.14
ų
Cell a
4.0795
Å
Cell b
5.3883
Å
Cell c
10.4698
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.79 4.0795 10.7 (1,0,0)
23.70 3.7547 23.2 (0,1,2)
27.72 3.2178 8.0 (1,0,2)
28.74 3.1061 16.2 (1,1,1)
30.52 2.9292 6.1 (0,1,3)
32.41 2.7627 32.4 (1,1,2)
33.25 2.6941 1.3 (0,2,0)
34.26 2.6175 2.4 (0,0,4)
34.37 2.6091 1.5 (0,2,1)
37.81 2.3794 5.6 (1,1,3)
38.23 2.3544 10.2 (0,1,4)
40.11 2.2481 43.2 (1,2,0)
40.97 2.2030 100.0 (1,0,4)
41.06 2.1980 69.6 (1,2,1)
42.38 2.1326 37.4 (0,2,3)
43.83 2.0657 2.7 (1,2,2)
44.41 2.0398 45.8 (2,0,0)
44.43 2.0392 5.3 (1,1,4)
46.53 1.9518 2.0 (0,1,5)
48.15 1.8900 3.4 (1,2,3)
48.49 1.8774 21.9 (0,2,4)
50.95 1.7924 6.4 (2,1,2)
51.63 1.7702 6.4 (0,3,1)
51.94 1.7606 2.6 (1,1,5)
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Energy Properties

Formation Energy/atom
-0.68025
eV/atom
Energy/atom
-25.23152
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2315
eV/atom
Volume/atom
14.38
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.375
Element Family
4d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3209
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9819
J/mol·K
Ω Parameter
0.4412
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.992%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2901
smaller = more stable mixing
VEC
9.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.974
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254952
Reference Citation

The crystal structure and related material properties of AlZn2Pd3Pt2 were obtained from the Materials Project database (MP-ID: mp-3254952, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_AlZn2Pd3Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07951664
_cell_length_b   5.38828804
_cell_length_c   10.46981936
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Pd3Pt2
_chemical_formula_sum   'Al2 Zn4 Pd6 Pt4'
_cell_volume   230.14349340
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.16346707  0.36069216  1.0
  Zn  Zn3  1  0.50000000  0.83653293  0.63930784  1.0
  Zn  Zn4  1  0.50000000  0.66346707  0.13930784  1.0
  Zn  Zn5  1  0.50000000  0.33653293  0.86069216  1.0
  Pd  Pd6  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd7  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd8  1  0.00000000  0.90297180  0.23554661  1.0
  Pd  Pd9  1  0.00000000  0.09702820  0.76445339  1.0
  Pd  Pd10  1  0.00000000  0.40297180  0.26445339  1.0
  Pd  Pd11  1  0.00000000  0.59702820  0.73554661  1.0
  Pt  Pt12  1  0.50000000  0.18010718  0.10722149  1.0
  Pt  Pt13  1  0.50000000  0.81989282  0.89277851  1.0
  Pt  Pt14  1  0.50000000  0.68010718  0.39277851  1.0
  Pt  Pt15  1  0.50000000  0.31989282  0.60722149  1.0
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