Zr4Al24IrPt8
High-Entropy Materials HEAMP-ID: mp-3294414 · Space group: P-1 (#2)
Basic Information
Formula
Zr4Al24IrPt8
MP-ID
mp-3294414
Elements
4
Sites
37
Density
7.6327
g/cm³
Volume
601.62
ų
Cell a
7.4087
Å
Cell b
7.4242
Å
Cell c
12.8755
Å
α Angle
84.58
°
β Angle
78.96
°
γ Angle
59.94
°
Space Group
P-1
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 |
|---|---|---|---|
| 13.78 | 6.4260 | 1.2 | (0,1,0) |
| 13.98 | 6.3354 | 2.8 | (1,1,0) |
| 14.01 | 6.3220 | 3.2 | (1,0,0) |
| 14.02 | 6.3185 | 2.9 | (0,0,2) |
| 14.58 | 6.0755 | 1.3 | (1,0,1) |
| 15.46 | 5.7320 | 2.1 | (0,1,-1) |
| 15.48 | 5.7239 | 1.0 | (0,1,1) |
| 21.09 | 4.2123 | 100.0 | (0,0,3) |
| 24.09 | 3.6950 | 72.5 | (1,2,0) |
| 24.14 | 3.6870 | 72.6 | (1,-1,0) |
| 24.14 | 3.6867 | 73.2 | (2,1,1) |
| 24.44 | 3.6418 | 3.5 | (1,2,1) |
| 24.47 | 3.6372 | 3.2 | (1,-1,1) |
| 24.48 | 3.6357 | 3.1 | (2,1,0) |
| 25.76 | 3.4584 | 4.5 | (1,2,-1) |
| 25.83 | 3.4499 | 4.4 | (2,1,2) |
| 25.83 | 3.4492 | 4.5 | (1,-1,-1) |
| 26.76 | 3.3318 | 6.3 | (1,2,2) |
| 26.77 | 3.3307 | 6.4 | (1,-1,2) |
| 26.78 | 3.3287 | 6.4 | (2,1,-1) |
| 28.25 | 3.1593 | 8.7 | (0,0,4) |
| 29.14 | 3.0642 | 53.7 | (1,2,-2) |
| 29.21 | 3.0572 | 52.8 | (2,1,3) |
| 29.22 | 3.0560 | 53.4 | (1,-1,-2) |
Energy Properties
Formation Energy/atom
-0.94798
eV/atom
Energy/atom
-20.32178
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.3218
eV/atom
Volume/atom
16.26
ų
c/a Ratio
1.7379
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
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.649
Element Family
PostTransition-Noble
Solute Fraction
0.351
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9500
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8983
J/mol·K
Ω Parameter
0.2365
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.139%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3129
smaller = more stable mixing
VEC
4.784
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.115
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6853
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294414
Reference Citation
The crystal structure and related material properties of Zr4Al24IrPt8 were obtained from the Materials Project database (MP-ID: mp-3294414, 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_Zr4Al24IrPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40865070
_cell_length_b 7.42421038
_cell_length_c 12.87548841
_cell_angle_alpha 84.57982672
_cell_angle_beta 78.95622038
_cell_angle_gamma 59.94459463
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Al24IrPt8
_chemical_formula_sum 'Zr4 Al24 Ir1 Pt8'
_cell_volume 601.62001464
_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 0.39220260 0.16780013 0.81192041 1.0
Zr Zr1 1 0.60779740 0.83219987 0.18807959 1.0
Zr Zr2 1 0.73236545 0.49864076 0.81158965 1.0
Zr Zr3 1 0.26763455 0.50135924 0.18841035 1.0
Al Al4 1 0.68527012 0.83060236 0.94361231 1.0
Al Al5 1 0.31472988 0.16939764 0.05638769 1.0
Al Al6 1 0.14607783 0.83236229 0.56324160 1.0
Al Al7 1 0.85392217 0.16763771 0.43675840 1.0
Al Al8 1 0.48003355 0.16656594 0.56115985 1.0
Al Al9 1 0.51996645 0.83343406 0.43884015 1.0
Al Al10 1 0.22105623 0.16506646 0.32243267 1.0
Al Al11 1 0.77894377 0.83493354 0.67756733 1.0
Al Al12 1 0.43655537 0.50536321 0.67767619 1.0
Al Al13 1 0.56344463 0.49463679 0.32232381 1.0
Al Al14 1 0.10800831 0.16206854 0.67524984 1.0
Al Al15 1 0.89199169 0.83793146 0.32475016 1.0
Al Al16 1 0.35225798 0.49692662 0.94342050 1.0
Al Al17 1 0.64774202 0.50307338 0.05657950 1.0
Al Al18 1 0.01599441 0.17227531 0.95143326 1.0
Al Al19 1 0.98400559 0.82772469 0.04856674 1.0
Al Al20 1 0.18752139 0.49933386 0.43912107 1.0
Al Al21 1 0.81247861 0.50066614 0.56087893 1.0
Al Al22 1 0.72941108 0.16356792 0.18272319 1.0
Al Al23 1 0.27058892 0.83643208 0.81727681 1.0
Al Al24 1 0.06090206 0.62492460 0.81724476 1.0
Al Al25 1 0.93909794 0.37507540 0.18275524 1.0
Al Al26 1 0.85090800 0.04666496 0.81653596 1.0
Al Al27 1 0.14909200 0.95333504 0.18346504 1.0
Ir Ir28 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt29 1 0.12022154 0.49071812 0.63976922 1.0
Pt Pt30 1 0.87977846 0.50928188 0.36023078 1.0
Pt Pt31 1 0.65576090 0.17232771 0.99955413 1.0
Pt Pt32 1 0.34423910 0.82767229 0.00044587 1.0
Pt Pt33 1 0.53641838 0.16648636 0.36068735 1.0
Pt Pt34 1 0.46358162 0.83351364 0.63931265 1.0
Pt Pt35 1 0.77777937 0.17661651 0.63802017 1.0
Pt Pt36 1 0.22222063 0.82338349 0.36197983 1.0
