Zr18ZnFeRe8
High-Entropy Materials HEAMP-ID: mp-3292743 · Space group: P-6m2 (#187)
Basic Information
Formula
Zr18ZnFeRe8
MP-ID
mp-3292743
Elements
4
Sites
28
Density
9.6496
g/cm³
Volume
559.78
ų
Cell a
8.6564
Å
Cell b
8.6564
Å
Cell c
8.6260
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.80 | 7.4967 | 99.3 | (1,0,-1,0) |
| 20.52 | 4.3282 | 2.3 | (2,-1,-1,0) |
| 20.59 | 4.3130 | 6.0 | (0,0,0,2) |
| 25.92 | 3.4378 | 9.4 | (2,0,-2,1) |
| 31.58 | 2.8335 | 4.8 | (3,-1,-2,0) |
| 31.62 | 2.8292 | 2.0 | (2,0,-2,2) |
| 33.38 | 2.6847 | 11.8 | (1,0,-1,3) |
| 35.94 | 2.4989 | 9.0 | (3,0,-3,0) |
| 37.47 | 2.4002 | 46.6 | (3,0,-3,1) |
| 37.47 | 2.4002 | 23.3 | (3,-3,0,1) |
| 38.00 | 2.3682 | 100.0 | (3,-1,-2,2) |
| 39.50 | 2.2814 | 40.9 | (2,0,-2,3) |
| 41.74 | 2.1641 | 16.3 | (4,-2,-2,0) |
| 41.78 | 2.1622 | 9.1 | (3,0,-3,2) |
| 41.89 | 2.1565 | 18.0 | (0,0,0,4) |
| 43.68 | 2.0725 | 9.7 | (1,0,-1,4) |
| 44.84 | 2.0213 | 14.5 | (4,-1,-3,1) |
| 46.98 | 1.9343 | 5.9 | (4,-2,-2,2) |
| 47.08 | 1.9302 | 2.2 | (2,-1,-1,4) |
| 48.25 | 1.8861 | 7.7 | (3,0,-3,3) |
| 48.61 | 1.8729 | 4.4 | (4,-1,-3,2) |
| 48.71 | 1.8692 | 2.5 | (2,0,-2,4) |
| 49.79 | 1.8314 | 3.2 | (4,0,-4,1) |
| 53.29 | 1.7189 | 2.6 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
-0.25602
eV/atom
Energy/atom
-30.68835
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.6884
eV/atom
Volume/atom
19.99
ų
c/a Ratio
0.9965
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0542
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.643
Element Family
4d-TM
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8800
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3162
J/mol·K
Ω Parameter
1.1496
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.839%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2617
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.565
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6348
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292743
Reference Citation
The crystal structure and related material properties of Zr18ZnFeRe8 were obtained from the Materials Project database (MP-ID: mp-3292743, 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_Zr18ZnFeRe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65641702
_cell_length_b 8.65641696
_cell_length_c 8.62602384
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr18ZnFeRe8
_chemical_formula_sum 'Zr18 Zn1 Fe1 Re8'
_cell_volume 559.78033611
_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 0.19217672 0.80782328 0.44984113 1.0
Zr Zr1 1 0.19217672 0.38435445 0.44984113 1.0
Zr Zr2 1 0.61564555 0.80782328 0.44984113 1.0
Zr Zr3 1 0.79926150 0.20073850 0.55848251 1.0
Zr Zr4 1 0.79926150 0.59852100 0.55848251 1.0
Zr Zr5 1 0.40147900 0.20073850 0.55848251 1.0
Zr Zr6 1 0.79926150 0.20073850 0.94151749 1.0
Zr Zr7 1 0.79926150 0.59852100 0.94151749 1.0
Zr Zr8 1 0.40147900 0.20073850 0.94151749 1.0
Zr Zr9 1 0.19217672 0.80782328 0.05015887 1.0
Zr Zr10 1 0.19217672 0.38435445 0.05015887 1.0
Zr Zr11 1 0.61564555 0.80782328 0.05015887 1.0
Zr Zr12 1 0.54099929 0.45900071 0.25000000 1.0
Zr Zr13 1 0.54099929 0.08199759 0.25000000 1.0
Zr Zr14 1 0.91800241 0.45900071 0.25000000 1.0
Zr Zr15 1 0.45949711 0.54050289 0.75000000 1.0
Zr Zr16 1 0.45949711 0.91899522 0.75000000 1.0
Zr Zr17 1 0.08100478 0.54050289 0.75000000 1.0
Zn Zn18 1 0.33333300 0.66666700 0.25000000 1.0
Fe Fe19 1 0.66666700 0.33333300 0.75000000 1.0
Re Re20 1 0.89236165 0.10763835 0.25000000 1.0
Re Re21 1 0.89236165 0.78472330 0.25000000 1.0
Re Re22 1 0.21527670 0.10763835 0.25000000 1.0
Re Re23 1 0.10745786 0.89254214 0.75000000 1.0
Re Re24 1 0.10745786 0.21491472 0.75000000 1.0
Re Re25 1 0.78508528 0.89254214 0.75000000 1.0
Re Re26 1 0.00000000 0.00000000 0.50118112 1.0
Re Re27 1 0.00000000 0.00000000 0.99881888 1.0
