HfMg6Cu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022075 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Cu
MP-ID
mp-1022075
Elements
3
Sites
16
Density
3.8727
g/cm³
Volume
332.62
ų
Cell a
4.8930
Å
Cell b
6.0810
Å
Cell c
11.1788
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 15.86 | 5.5894 | 42.5 | (0,0,2) |
| 16.60 | 5.3418 | 100.0 | (0,1,1) |
| 18.13 | 4.8930 | 13.3 | (1,0,0) |
| 24.17 | 3.6816 | 26.6 | (1,0,2) |
| 24.67 | 3.6081 | 32.1 | (1,1,1) |
| 28.08 | 3.1772 | 14.1 | (0,1,3) |
| 29.38 | 3.0405 | 14.0 | (0,2,0) |
| 32.03 | 2.7947 | 4.4 | (0,0,4) |
| 33.55 | 2.6709 | 38.5 | (0,2,2) |
| 33.63 | 2.6647 | 34.4 | (1,1,3) |
| 34.74 | 2.5825 | 5.4 | (1,2,0) |
| 36.74 | 2.4465 | 33.0 | (2,0,0) |
| 37.04 | 2.4268 | 60.7 | (1,0,4) |
| 38.40 | 2.3444 | 70.6 | (1,2,2) |
| 40.24 | 2.2412 | 8.6 | (2,0,2) |
| 40.56 | 2.2243 | 22.0 | (2,1,1) |
| 43.11 | 2.0984 | 3.6 | (0,1,5) |
| 44.01 | 2.0576 | 2.7 | (0,2,4) |
| 45.48 | 1.9945 | 7.4 | (0,3,1) |
| 46.87 | 1.9384 | 7.2 | (2,1,3) |
| 47.12 | 1.9286 | 16.5 | (1,1,5) |
| 47.71 | 1.9061 | 7.4 | (2,2,0) |
| 47.96 | 1.8967 | 15.1 | (1,2,4) |
| 48.88 | 1.8631 | 1.7 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.12812
eV/atom
Energy/atom
-2.85179
eV/atom
Energy above Hull
0.1766
eV/atom
Uncorrected Energy
-2.8518
eV/atom
Volume/atom
20.79
ų
c/a Ratio
2.2847
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.7624
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.762%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1956
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.428
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.711
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022075
Reference Citation
The crystal structure and related material properties of HfMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022075, 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_HfMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89296700
_cell_length_b 6.08100700
_cell_length_c 11.17878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Cu
_chemical_formula_sum 'Hf2 Mg12 Cu2'
_cell_volume 332.61534176
_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 0.50000000 0.50000000 0.18701800 1.0
Hf Hf1 1 0.50000000 0.00000000 0.68701800 1.0
Mg Mg2 1 0.00000000 0.74436700 0.07974400 1.0
Mg Mg3 1 0.00000000 0.25563300 0.07974400 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32467700 1.0
Mg Mg5 1 0.50000000 0.25420500 0.42493600 1.0
Mg Mg6 1 0.50000000 0.74579500 0.42493600 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16674900 1.0
Mg Mg8 1 0.00000000 0.24436700 0.57974400 1.0
Mg Mg9 1 0.00000000 0.75563300 0.57974400 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82467700 1.0
Mg Mg11 1 0.50000000 0.75420500 0.92493600 1.0
Mg Mg12 1 0.50000000 0.24579500 0.92493600 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66674900 1.0
Cu Cu14 1 0.00000000 0.50000000 0.31219600 1.0
Cu Cu15 1 0.00000000 0.00000000 0.81219600 1.0
