Zr6Al15ZnPd7
High-Entropy Materials HEAMP-ID: mp-3293524 · Space group: R3m (#160)
Basic Information
Formula
Zr6Al15ZnPd7
MP-ID
mp-3293524
Elements
4
Sites
29
Density
6.1947
g/cm³
Volume
472.43
ų
Cell a
8.7446
Å
Cell b
8.7446
Å
Cell c
8.7396
Å
α Angle
59.98
°
β Angle
59.98
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 12.41 | 7.1338 | 2.7 | (0,0,1) |
| 14.33 | 6.1816 | 2.3 | (1,1,0) |
| 20.31 | 4.3723 | 2.8 | (1,-1,0) |
| 20.32 | 4.3698 | 11.9 | (1,1,2) |
| 23.86 | 3.7286 | 6.4 | (2,0,1) |
| 23.87 | 3.7279 | 5.0 | (1,-1,1) |
| 23.88 | 3.7263 | 2.0 | (1,0,2) |
| 24.94 | 3.5696 | 29.7 | (2,0,0) |
| 24.96 | 3.5669 | 9.2 | (0,0,2) |
| 28.89 | 3.0908 | 33.1 | (0,2,2) |
| 28.89 | 3.0908 | 66.2 | (2,2,0) |
| 31.53 | 2.8371 | 25.4 | (2,-1,0) |
| 31.53 | 2.8371 | 12.7 | (2,3,2) |
| 31.55 | 2.8361 | 13.1 | (2,2,3) |
| 31.56 | 2.8350 | 18.0 | (1,1,3) |
| 35.56 | 2.5244 | 12.6 | (3,0,1) |
| 35.57 | 2.5239 | 6.5 | (2,-1,-1) |
| 35.57 | 2.5239 | 32.4 | (3,2,3) |
| 35.59 | 2.5224 | 12.8 | (1,0,3) |
| 37.80 | 2.3798 | 55.2 | (3,0,2) |
| 37.80 | 2.3798 | 3.6 | (3,3,1) |
| 37.81 | 2.3794 | 22.3 | (2,-1,2) |
| 37.82 | 2.3788 | 2.6 | (0,2,3) |
| 37.82 | 2.3788 | 5.2 | (2,0,3) |
Energy Properties
Formation Energy/atom
-0.79586
eV/atom
Energy/atom
-14.83428
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.8343
eV/atom
Volume/atom
16.29
ų
c/a Ratio
0.9994
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
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 · 0.517
Element Family
PostTransition-Noble
Solute Fraction
0.483
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1262
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3630
J/mol·K
Ω Parameter
0.2450
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.704%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3048
smaller = more stable mixing
VEC
5.207
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.064
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8124
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293524
Reference Citation
The crystal structure and related material properties of Zr6Al15ZnPd7 were obtained from the Materials Project database (MP-ID: mp-3293524, 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_Zr6Al15ZnPd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74462691
_cell_length_b 8.74462666
_cell_length_c 8.73963446
_cell_angle_alpha 59.98109846
_cell_angle_beta 59.98110037
_cell_angle_gamma 60.00000245
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Al15ZnPd7
_chemical_formula_sum 'Zr6 Al15 Zn1 Pd7'
_cell_volume 472.42917169
_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 0.68701856 0.68701856 0.31324972 1.0
Zr Zr1 1 0.31271415 0.68701856 0.31324972 1.0
Zr Zr2 1 0.68701856 0.31271415 0.31324972 1.0
Zr Zr3 1 0.31359940 0.31359940 0.68672168 1.0
Zr Zr4 1 0.68607852 0.31359940 0.68672168 1.0
Zr Zr5 1 0.31359940 0.68607852 0.68672168 1.0
Al Al6 1 0.87948956 0.36097116 0.88005071 1.0
Al Al7 1 0.36097116 0.87948956 0.88005071 1.0
Al Al8 1 0.87948956 0.87948956 0.88005071 1.0
Al Al9 1 0.12033450 0.12033450 0.63899551 1.0
Al Al10 1 0.11821076 0.64087690 0.12270159 1.0
Al Al11 1 0.64087690 0.11821076 0.12270159 1.0
Al Al12 1 0.11821076 0.11821076 0.12270159 1.0
Al Al13 1 0.66652290 0.66652290 0.00043131 1.0
Al Al14 1 0.66880710 0.99842009 0.66396472 1.0
Al Al15 1 0.99842009 0.66880710 0.66396472 1.0
Al Al16 1 0.66880710 0.66880710 0.66396472 1.0
Al Al17 1 0.33293563 0.33293563 0.00119411 1.0
Al Al18 1 0.33384361 0.99967331 0.33263947 1.0
Al Al19 1 0.99967331 0.33384361 0.33263947 1.0
Al Al20 1 0.33384361 0.33384361 0.33263947 1.0
Zn Zn21 1 0.87994729 0.87994729 0.36016012 1.0
Pd Pd22 1 0.00198176 0.00198176 0.99405571 1.0
Pd Pd23 1 0.00121640 0.00121640 0.50348328 1.0
Pd Pd24 1 0.49408393 0.00121640 0.50348328 1.0
Pd Pd25 1 0.00121640 0.49408393 0.50348328 1.0
Pd Pd26 1 0.50030219 0.50030219 0.99891191 1.0
Pd Pd27 1 0.00048271 0.50030219 0.99891191 1.0
Pd Pd28 1 0.50030219 0.00048271 0.99891191 1.0
