ZrGaCu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1077351 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ZrGaCu
MP-ID
mp-1077351
Elements
3
Sites
6
Density
7.5391
g/cm³
Volume
98.89
ų
Cell a
4.1952
Å
Cell b
4.1952
Å
Cell c
6.4884
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.50 | 3.6331 | 2.8 | (1,0,-1,0) |
| 27.49 | 3.2442 | 3.4 | (0,0,0,2) |
| 37.15 | 2.4198 | 100.0 | (1,0,-1,2) |
| 43.13 | 2.0976 | 66.9 | (2,-1,-1,0) |
| 51.91 | 1.7615 | 3.3 | (2,-1,-1,2) |
| 56.75 | 1.6221 | 9.6 | (0,0,0,4) |
| 58.21 | 1.5850 | 25.8 | (2,0,-2,2) |
| 73.85 | 1.2832 | 25.2 | (2,-1,-1,4) |
| 75.13 | 1.2646 | 23.4 | (3,-1,-2,2) |
| 79.07 | 1.2110 | 3.4 | (3,-3,0,0) |
| 79.07 | 1.2110 | 6.9 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.43730
eV/atom
Energy/atom
-5.66230
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5021
eV/atom
Volume/atom
16.48
ų
c/a Ratio
1.5466
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
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
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.5413
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.742%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2502
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.313
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077351
Reference Citation
The crystal structure and related material properties of ZrGaCu were obtained from the Materials Project database (MP-ID: mp-1077351, 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_ZrGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19515016
_cell_length_b 4.19515016
_cell_length_c 6.48835308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000195
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaCu
_chemical_formula_sum 'Zr2 Ga2 Cu2'
_cell_volume 98.89176312
_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 -0.00000000 0.00000000 0.50000000 1.0
Zr Zr1 1 -0.00000000 0.00000000 -0.00000000 1.0
Ga Ga2 1 0.33333300 0.66666700 0.75000000 1.0
Ga Ga3 1 0.66666700 0.33333300 0.25000000 1.0
Cu Cu4 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu5 1 0.66666700 0.33333300 0.75000000 1.0
