Zr9FeRe3W
High-Entropy Materials HEAMP-ID: mp-3292306 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Zr9FeRe3W
MP-ID
mp-3292306
Elements
4
Sites
28
Density
9.7131
g/cm³
Volume
553.67
ų
Cell a
8.6939
Å
Cell b
8.6939
Å
Cell c
8.4585
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.75 | 7.5291 | 87.7 | (1,0,-1,0) |
| 20.43 | 4.3469 | 2.2 | (2,-1,-1,0) |
| 21.01 | 4.2293 | 6.6 | (0,0,0,2) |
| 25.91 | 3.4393 | 9.6 | (2,0,-2,1) |
| 31.44 | 2.8457 | 5.8 | (3,-1,-2,0) |
| 31.82 | 2.8119 | 1.0 | (2,0,-2,2) |
| 33.95 | 2.6404 | 13.9 | (1,0,-1,3) |
| 35.78 | 2.5097 | 10.2 | (3,0,-3,0) |
| 37.38 | 2.4060 | 76.0 | (3,0,-3,1) |
| 38.12 | 2.3610 | 100.0 | (3,-1,-2,2) |
| 39.95 | 2.2567 | 40.9 | (2,0,-2,3) |
| 41.55 | 2.1735 | 14.5 | (4,-2,-2,0) |
| 41.86 | 2.1583 | 6.3 | (3,-3,0,2) |
| 41.86 | 2.1583 | 3.2 | (3,0,-3,2) |
| 42.76 | 2.1146 | 15.1 | (0,0,0,4) |
| 44.50 | 2.0359 | 8.9 | (1,0,-1,4) |
| 44.70 | 2.0273 | 12.3 | (4,-1,-3,1) |
| 47.01 | 1.9331 | 3.7 | (4,-2,-2,2) |
| 47.83 | 1.9016 | 2.1 | (2,-1,-1,4) |
| 48.57 | 1.8746 | 6.0 | (3,0,-3,3) |
| 48.63 | 1.8724 | 2.8 | (4,-1,-3,2) |
| 49.43 | 1.8437 | 2.7 | (2,0,-2,4) |
| 49.62 | 1.8373 | 2.4 | (4,0,-4,1) |
| 53.27 | 1.7197 | 3.2 | (4,-4,0,2) |
Energy Properties
Formation Energy/atom
-0.19508
eV/atom
Energy/atom
-30.74945
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.7495
eV/atom
Volume/atom
19.77
ų
c/a Ratio
0.9729
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9916
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001790
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
0.9911
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2403
J/mol·K
Ω Parameter
1.7896
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.076%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3312
smaller = more stable mixing
VEC
5.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.523
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7150
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292306
Reference Citation
The crystal structure and related material properties of Zr9FeRe3W were obtained from the Materials Project database (MP-ID: mp-3292306, 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_Zr9FeRe3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69388667
_cell_length_b 8.69388723
_cell_length_c 8.45851584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000165
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr9FeRe3W
_chemical_formula_sum 'Zr18 Fe2 Re6 W2'
_cell_volume 553.67226481
_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
Zr Zr0 1 0.20081489 0.79918511 0.44087263 1.0
Zr Zr1 1 0.20081489 0.40163078 0.44087263 1.0
Zr Zr2 1 0.59836922 0.79918511 0.44087263 1.0
Zr Zr3 1 0.79918511 0.20081489 0.55912737 1.0
Zr Zr4 1 0.79918511 0.59836922 0.55912737 1.0
Zr Zr5 1 0.40163078 0.20081489 0.55912737 1.0
Zr Zr6 1 0.79918511 0.20081489 0.94087263 1.0
Zr Zr7 1 0.79918511 0.59836922 0.94087263 1.0
Zr Zr8 1 0.40163078 0.20081489 0.94087263 1.0
Zr Zr9 1 0.20081489 0.79918511 0.05912737 1.0
Zr Zr10 1 0.20081489 0.40163078 0.05912737 1.0
Zr Zr11 1 0.59836922 0.79918511 0.05912737 1.0
Zr Zr12 1 0.54136834 0.45863166 0.25000000 1.0
Zr Zr13 1 0.54136834 0.08273868 0.25000000 1.0
Zr Zr14 1 0.91726132 0.45863166 0.25000000 1.0
Zr Zr15 1 0.45863166 0.54136834 0.75000000 1.0
Zr Zr16 1 0.45863166 0.91726132 0.75000000 1.0
Zr Zr17 1 0.08273868 0.54136834 0.75000000 1.0
Fe Fe18 1 0.33333300 0.66666700 0.25000000 1.0
Fe Fe19 1 0.66666700 0.33333300 0.75000000 1.0
Re Re20 1 0.89030624 0.10969376 0.25000000 1.0
Re Re21 1 0.89030624 0.78061349 0.25000000 1.0
Re Re22 1 0.21938651 0.10969376 0.25000000 1.0
Re Re23 1 0.10969376 0.89030624 0.75000000 1.0
Re Re24 1 0.10969376 0.21938651 0.75000000 1.0
Re Re25 1 0.78061349 0.89030624 0.75000000 1.0
W W26 1 0.00000000 0.00000000 0.50000000 1.0
W W27 1 0.00000000 0.00000000 0.00000000 1.0
