Zr4Al23CuPt9
High-Entropy Materials HEAMP-ID: mp-3294428 · Space group: P1 (#1)
Basic Information
Formula
Zr4Al23CuPt9
MP-ID
mp-3294428
Elements
4
Sites
37
Density
7.7639
g/cm³
Volume
599.89
ų
Cell a
7.4104
Å
Cell b
7.4219
Å
Cell c
12.8466
Å
α Angle
84.50
°
β Angle
78.81
°
γ Angle
59.94
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.98 | 6.3329 | 4.0 | (1,1,0) |
| 14.01 | 6.3207 | 3.6 | (1,0,0) |
| 14.06 | 6.3011 | 4.1 | (0,0,2) |
| 14.57 | 6.0781 | 2.1 | (1,0,1) |
| 15.47 | 5.7270 | 1.3 | (0,1,-1) |
| 16.69 | 5.3114 | 1.4 | (1,1,-1) |
| 21.15 | 4.2007 | 100.0 | (0,0,3) |
| 24.10 | 3.6934 | 69.2 | (1,2,0) |
| 24.13 | 3.6882 | 69.9 | (2,1,1) |
| 24.14 | 3.6862 | 69.1 | (1,-1,0) |
| 24.45 | 3.6411 | 3.2 | (1,2,1) |
| 24.47 | 3.6372 | 3.0 | (1,-1,1) |
| 24.49 | 3.6347 | 3.5 | (2,1,0) |
| 25.79 | 3.4549 | 5.7 | (1,2,-1) |
| 25.81 | 3.4518 | 5.5 | (2,1,2) |
| 25.85 | 3.4464 | 5.6 | (1,-1,-1) |
| 26.77 | 3.3307 | 6.1 | (1,2,2) |
| 26.77 | 3.3300 | 6.2 | (1,-1,2) |
| 26.81 | 3.3247 | 6.2 | (2,1,-1) |
| 28.24 | 3.1604 | 1.0 | (2,0,0) |
| 28.33 | 3.1506 | 9.4 | (0,0,4) |
| 29.19 | 3.0593 | 50.1 | (1,2,-2) |
| 29.20 | 3.0580 | 50.0 | (2,1,3) |
| 29.27 | 3.0516 | 49.7 | (1,-1,-2) |
Energy Properties
Formation Energy/atom
-0.93352
eV/atom
Energy/atom
-20.39497
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.3950
eV/atom
Volume/atom
16.21
ų
c/a Ratio
1.7336
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.622
Element Family
PostTransition-Noble
Solute Fraction
0.378
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9775
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1269
J/mol·K
Ω Parameter
0.2392
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.464%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3165
smaller = more stable mixing
VEC
5.027
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.639
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7051
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294428
Reference Citation
The crystal structure and related material properties of Zr4Al23CuPt9 were obtained from the Materials Project database (MP-ID: mp-3294428, 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_Zr4Al23CuPt9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41037640
_cell_length_b 7.42194251
_cell_length_c 12.84657567
_cell_angle_alpha 84.50278048
_cell_angle_beta 78.80743723
_cell_angle_gamma 59.93931269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Al23CuPt9
_chemical_formula_sum 'Zr4 Al23 Cu1 Pt9'
_cell_volume 599.88727680
_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
Zr Zr0 1 0.39119755 0.16582179 0.81292414 1.0
Zr Zr1 1 0.61321571 0.83079720 0.18442471 1.0
Zr Zr2 1 0.73086937 0.50109549 0.81264507 1.0
Zr Zr3 1 0.26662245 0.50251347 0.18796113 1.0
Al Al4 1 0.32938870 0.15637375 0.05419423 1.0
Al Al5 1 0.14582008 0.83244790 0.56471906 1.0
Al Al6 1 0.85355142 0.16743964 0.43798761 1.0
Al Al7 1 0.47837662 0.16718858 0.56214802 1.0
Al Al8 1 0.51981387 0.83312426 0.43954800 1.0
Al Al9 1 0.22263999 0.16419654 0.32253933 1.0
Al Al10 1 0.77685718 0.83499377 0.67803633 1.0
Al Al11 1 0.43414257 0.50473479 0.68086435 1.0
Al Al12 1 0.56392175 0.49553210 0.32229896 1.0
Al Al13 1 0.10442341 0.16188849 0.67920400 1.0
Al Al14 1 0.89268528 0.83850357 0.32429322 1.0
Al Al15 1 0.35721417 0.49748748 0.94039319 1.0
Al Al16 1 0.64843296 0.51141338 0.05419249 1.0
Al Al17 1 0.01779730 0.16965101 0.94996248 1.0
Al Al18 1 0.97845293 0.83209894 0.04008921 1.0
Al Al19 1 0.18692643 0.49941855 0.44037479 1.0
Al Al20 1 0.81163157 0.50044139 0.56197021 1.0
Al Al21 1 0.73096138 0.16517752 0.18266841 1.0
Al Al22 1 0.26847021 0.83644648 0.81811640 1.0
Al Al23 1 0.05071315 0.63073689 0.82021424 1.0
Al Al24 1 0.94242620 0.37042875 0.18438087 1.0
Al Al25 1 0.84278219 0.04365806 0.82109333 1.0
Al Al26 1 0.14995695 0.95144666 0.18297693 1.0
Cu Cu27 1 0.68818852 0.83446645 0.92899072 1.0
Pt Pt28 1 0.11905693 0.49056894 0.64139152 1.0
Pt Pt29 1 0.88018318 0.50988392 0.36092874 1.0
Pt Pt30 1 0.65531098 0.18451996 0.00199161 1.0
Pt Pt31 1 0.33744930 0.82687783 0.00157694 1.0
Pt Pt32 1 0.53628269 0.16681411 0.36079634 1.0
Pt Pt33 1 0.46192917 0.83342008 0.63990861 1.0
Pt Pt34 1 0.77675310 0.17625914 0.63979692 1.0
Pt Pt35 1 0.22324860 0.82299477 0.36237822 1.0
Pt Pt36 1 0.01230414 0.48913834 0.00202267 1.0
