Zr9CuRe3Mo
High-Entropy Materials HEAMP-ID: mp-3296245 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Zr9CuRe3Mo
MP-ID
mp-3296245
Elements
4
Sites
28
Density
9.0775
g/cm³
Volume
563.10
ų
Cell a
8.7582
Å
Cell b
8.7582
Å
Cell c
8.4767
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 |
|---|---|---|---|
| 11.67 | 7.5848 | 73.3 | (1,0,-1,0) |
| 20.96 | 4.2383 | 12.7 | (0,0,0,2) |
| 23.46 | 3.7924 | 1.3 | (2,0,-2,0) |
| 24.05 | 3.6999 | 4.2 | (1,0,-1,2) |
| 25.73 | 3.4618 | 13.2 | (2,0,-2,1) |
| 31.20 | 2.8668 | 1.4 | (3,-1,-2,0) |
| 31.66 | 2.8262 | 6.4 | (2,0,-2,2) |
| 33.85 | 2.6478 | 14.4 | (1,0,-1,3) |
| 35.51 | 2.5283 | 17.1 | (3,0,-3,0) |
| 37.11 | 2.4228 | 91.9 | (3,0,-3,1) |
| 37.89 | 2.3746 | 100.0 | (3,-1,-2,2) |
| 39.78 | 2.2658 | 53.7 | (2,0,-2,3) |
| 41.23 | 2.1896 | 17.6 | (4,-2,-2,0) |
| 41.59 | 2.1713 | 4.3 | (3,0,-3,2) |
| 41.59 | 2.1713 | 2.2 | (0,3,-3,2) |
| 42.67 | 2.1192 | 18.8 | (0,0,0,4) |
| 44.37 | 2.0417 | 19.0 | (4,-1,-3,1) |
| 44.38 | 2.0410 | 6.6 | (1,0,-1,4) |
| 46.69 | 1.9453 | 3.9 | (4,-2,-2,2) |
| 48.30 | 1.8843 | 1.0 | (4,-1,-3,2) |
| 48.30 | 1.8841 | 10.1 | (3,0,-3,3) |
| 49.24 | 1.8505 | 3.3 | (4,0,-4,1) |
| 52.90 | 1.7309 | 2.5 | (4,0,-4,2) |
| 53.79 | 1.7041 | 2.2 | (3,-1,-2,4) |
Energy Properties
Formation Energy/atom
-0.23338
eV/atom
Energy/atom
-28.72615
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.7262
eV/atom
Volume/atom
20.11
ų
c/a Ratio
0.9679
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0097
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
1.8109
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.878%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3044
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.981
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-3296245
Reference Citation
The crystal structure and related material properties of Zr9CuRe3Mo were obtained from the Materials Project database (MP-ID: mp-3296245, 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_Zr9CuRe3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75820884
_cell_length_b 8.75820845
_cell_length_c 8.47668536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000150
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr9CuRe3Mo
_chemical_formula_sum 'Zr18 Cu2 Re6 Mo2'
_cell_volume 563.10225021
_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 0.19576945 0.80423055 0.44551903 1.0
Zr Zr1 1 0.19576945 0.39153789 0.44551903 1.0
Zr Zr2 1 0.60846211 0.80423055 0.44551903 1.0
Zr Zr3 1 0.80423055 0.19576945 0.55448097 1.0
Zr Zr4 1 0.80423055 0.60846211 0.55448097 1.0
Zr Zr5 1 0.39153789 0.19576945 0.55448097 1.0
Zr Zr6 1 0.80423055 0.19576945 0.94551903 1.0
Zr Zr7 1 0.80423055 0.60846211 0.94551903 1.0
Zr Zr8 1 0.39153789 0.19576945 0.94551903 1.0
Zr Zr9 1 0.19576945 0.80423055 0.05448097 1.0
Zr Zr10 1 0.19576945 0.39153789 0.05448097 1.0
Zr Zr11 1 0.60846211 0.80423055 0.05448097 1.0
Zr Zr12 1 0.54164999 0.45835001 0.25000000 1.0
Zr Zr13 1 0.54164999 0.08330099 0.25000000 1.0
Zr Zr14 1 0.91669901 0.45835001 0.25000000 1.0
Zr Zr15 1 0.45835001 0.54164999 0.75000000 1.0
Zr Zr16 1 0.45835001 0.91669901 0.75000000 1.0
Zr Zr17 1 0.08330099 0.54164999 0.75000000 1.0
Cu Cu18 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu19 1 0.66666700 0.33333300 0.75000000 1.0
Re Re20 1 0.89092218 0.10907782 0.25000000 1.0
Re Re21 1 0.89092218 0.78184336 0.25000000 1.0
Re Re22 1 0.21815664 0.10907782 0.25000000 1.0
Re Re23 1 0.10907782 0.89092218 0.75000000 1.0
Re Re24 1 0.10907782 0.21815664 0.75000000 1.0
Re Re25 1 0.78184336 0.89092218 0.75000000 1.0
Mo Mo26 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo27 1 0.00000000 0.00000000 0.00000000 1.0
