Basic Information
Formula
HfGaCu
MP-ID
mp-1018714
Elements
3
Sites
6
Density
10.8574
g/cm³
Volume
95.36
ų
Cell a
4.1802
Å
Cell b
4.1782
Å
Cell c
6.3055
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.02
°
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 |
|---|---|---|---|
| 24.59 | 3.6196 | 26.8 | (1,0,-1,0) |
| 24.61 | 3.6179 | 13.3 | (0,1,-1,0) |
| 37.84 | 2.3774 | 100.0 | (1,0,-1,2) |
| 37.85 | 2.3769 | 50.1 | (0,1,-1,2) |
| 43.29 | 2.0901 | 28.4 | (2,-1,-1,0) |
| 43.31 | 2.0891 | 56.7 | (1,1,-2,0) |
| 50.42 | 1.8098 | 4.1 | (2,0,-2,0) |
| 50.45 | 1.8089 | 2.1 | (0,2,-2,0) |
| 58.56 | 1.5764 | 11.4 | (0,0,0,4) |
| 58.83 | 1.5696 | 27.5 | (2,0,-2,2) |
| 58.86 | 1.5690 | 13.7 | (0,2,-2,2) |
| 64.47 | 1.4453 | 4.1 | (1,0,-1,4) |
| 64.48 | 1.4451 | 2.0 | (0,1,-1,4) |
| 68.59 | 1.3683 | 1.7 | (3,-1,-2,0) |
| 68.61 | 1.3678 | 1.7 | (2,1,-3,0) |
| 68.63 | 1.3675 | 1.7 | (1,2,-3,0) |
| 75.55 | 1.2586 | 10.6 | (2,-1,-1,4) |
| 75.56 | 1.2583 | 21.2 | (1,1,-2,4) |
| 75.79 | 1.2552 | 12.9 | (3,-1,-2,2) |
| 75.81 | 1.2548 | 12.9 | (2,1,-3,2) |
| 75.83 | 1.2546 | 13.0 | (1,2,-3,2) |
| 79.43 | 1.2065 | 9.3 | (3,0,-3,0) |
| 79.47 | 1.2060 | 4.6 | (0,3,-3,0) |
| 80.86 | 1.1887 | 2.2 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.38259
eV/atom
Energy/atom
-6.07742
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9054
eV/atom
Volume/atom
15.89
ų
c/a Ratio
1.5084
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
125.165
GPa
GVRH
70.481
GPa
Young's Modulus E
178.027
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.776
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.237
Lame λ
78.178
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0.5854
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.437%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2642
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.671
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018714
Reference Citation
The crystal structure and related material properties of HfGaCu were obtained from the Materials Project database (MP-ID: mp-1018714, 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_HfGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18023947
_cell_length_b 4.17823533
_cell_length_c 6.30544613
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01586847
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaCu
_chemical_formula_sum 'Hf2 Ga2 Cu2'
_cell_volume 95.36105411
_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
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf1 1 0.00000000 -0.00000000 0.00000000 1.0
Ga Ga2 1 0.33364294 0.66728588 0.75000000 1.0
Ga Ga3 1 0.66635706 0.33271412 0.25000000 1.0
Cu Cu4 1 0.33269537 0.66539374 0.25000000 1.0
Cu Cu5 1 0.66730463 0.33460626 0.75000000 1.0
