Hf5ZrGa7Cu16
High-Entropy Materials HEAMP-ID: mp-3292829 · Space group: I4mm (#107)
Basic Information
Formula
Hf5ZrGa7Cu16
MP-ID
mp-3292829
Elements
4
Sites
29
Density
10.1279
g/cm³
Volume
408.00
ų
Cell a
8.3319
Å
Cell b
8.3218
Å
Cell c
8.3218
Å
α Angle
60.08
°
β Angle
59.96
°
γ Angle
59.96
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 13.02 | 6.7974 | 5.4 | (1,1,1) |
| 15.07 | 5.8773 | 2.7 | (0,1,1) |
| 21.33 | 4.1659 | 5.3 | (0,1,-1) |
| 21.35 | 4.1609 | 1.6 | (1,2,1) |
| 25.07 | 3.5519 | 4.7 | (2,1,0) |
| 26.22 | 3.3987 | 18.4 | (2,2,2) |
| 30.34 | 2.9458 | 10.4 | (2,2,0) |
| 30.42 | 2.9386 | 6.1 | (0,2,2) |
| 33.14 | 2.7029 | 13.1 | (0,2,-1) |
| 33.18 | 2.7001 | 16.8 | (2,3,2) |
| 34.03 | 2.6348 | 1.1 | (1,2,-1) |
| 34.04 | 2.6335 | 5.1 | (2,3,1) |
| 34.09 | 2.6297 | 1.7 | (1,3,2) |
| 37.40 | 2.4042 | 27.6 | (3,3,2) |
| 37.45 | 2.4013 | 20.5 | (2,3,3) |
| 39.75 | 2.2674 | 25.9 | (3,0,2) |
| 39.75 | 2.2674 | 25.9 | (3,3,1) |
| 39.78 | 2.2658 | 65.3 | (3,3,3) |
| 39.84 | 2.2626 | 21.8 | (1,3,3) |
| 43.44 | 2.0830 | 47.7 | (0,2,-2) |
| 43.50 | 2.0804 | 100.0 | (2,4,2) |
| 45.55 | 1.9916 | 4.8 | (1,3,-1) |
| 45.57 | 1.9905 | 1.7 | (2,1,-2) |
| 45.63 | 1.9883 | 2.5 | (2,4,3) |
Energy Properties
Formation Energy/atom
-0.32436
eV/atom
Energy/atom
-17.64005
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6401
eV/atom
Volume/atom
14.07
ų
c/a Ratio
0.9988
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Cu · 0.552
Element Family
3d-TM
Solute Fraction
0.448
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0904
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0656
J/mol·K
Ω Parameter
0.6443
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.894%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2329
smaller = more stable mixing
VEC
7.621
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.683
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7866
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292829
Reference Citation
The crystal structure and related material properties of Hf5ZrGa7Cu16 were obtained from the Materials Project database (MP-ID: mp-3292829, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Hf5ZrGa7Cu16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33187122
_cell_length_b 8.32179737
_cell_length_c 8.32179810
_cell_angle_alpha 60.08010261
_cell_angle_beta 59.95994310
_cell_angle_gamma 59.95994729
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5ZrGa7Cu16
_chemical_formula_sum 'Hf5 Zr1 Ga7 Cu16'
_cell_volume 408.00037777
_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
Hf Hf0 1 0.70396023 0.70336016 0.29603977 1.0
Hf Hf1 1 0.29663984 0.70336016 0.29603977 1.0
Hf Hf2 1 0.70209850 0.29790150 0.29790150 1.0
Hf Hf3 1 0.29663984 0.29603977 0.70336016 1.0
Hf Hf4 1 0.70396023 0.29603977 0.70336016 1.0
Zr Zr5 1 0.29720012 0.70279988 0.70279988 1.0
Ga Ga6 1 0.00086411 0.99913589 0.99913589 1.0
Ga Ga7 1 0.00043595 0.99956405 0.49952613 1.0
Ga Ga8 1 0.50047387 0.99956405 0.49952613 1.0
Ga Ga9 1 0.00008539 0.49991461 0.49991461 1.0
Ga Ga10 1 0.50047387 0.49952613 0.99956405 1.0
Ga Ga11 1 0.00043595 0.49952613 0.99956405 1.0
Ga Ga12 1 0.50008539 0.99991461 0.99991461 1.0
Cu Cu13 1 0.88088838 0.88149282 0.35673142 1.0
Cu Cu14 1 0.88088838 0.35673142 0.88149282 1.0
Cu Cu15 1 0.35794766 0.88157216 0.88157216 1.0
Cu Cu16 1 0.87890802 0.88157216 0.88157216 1.0
Cu Cu17 1 0.11842784 0.12109198 0.64205234 1.0
Cu Cu18 1 0.11842784 0.64205234 0.12109198 1.0
Cu Cu19 1 0.64326858 0.11911162 0.11911162 1.0
Cu Cu20 1 0.11850718 0.11911162 0.11911162 1.0
Cu Cu21 1 0.66983453 0.66944618 0.99088376 1.0
Cu Cu22 1 0.66983453 0.99088376 0.66944618 1.0
Cu Cu23 1 0.98916032 0.66998831 0.66998831 1.0
Cu Cu24 1 0.67086306 0.66998831 0.66998831 1.0
Cu Cu25 1 0.33001169 0.32913694 0.01083968 1.0
Cu Cu26 1 0.33001169 0.01083968 0.32913694 1.0
Cu Cu27 1 0.00911624 0.33016547 0.33016547 1.0
Cu Cu28 1 0.33055382 0.33016547 0.33016547 1.0
