HfMg6Ga
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017101 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Ga
MP-ID
mp-1017101
Elements
3
Sites
16
Density
3.8139
g/cm³
Volume
343.13
ų
Cell a
4.9036
Å
Cell b
6.3886
Å
Cell c
10.9531
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 |
|---|---|---|---|
| 16.06 | 5.5185 | 100.0 | (0,1,1) |
| 16.18 | 5.4766 | 32.7 | (0,0,2) |
| 18.09 | 4.9036 | 11.7 | (1,0,0) |
| 24.28 | 3.6656 | 34.4 | (1,1,1) |
| 24.37 | 3.6532 | 30.0 | (1,0,2) |
| 27.93 | 3.1943 | 15.6 | (0,2,0) |
| 28.15 | 3.1699 | 9.7 | (0,1,3) |
| 32.45 | 2.7593 | 32.7 | (0,2,2) |
| 32.70 | 2.7383 | 7.9 | (0,0,4) |
| 33.48 | 2.6765 | 5.2 | (1,2,0) |
| 33.67 | 2.6621 | 37.0 | (1,1,3) |
| 36.65 | 2.4518 | 32.1 | (2,0,0) |
| 37.40 | 2.4047 | 84.5 | (1,2,2) |
| 37.62 | 2.3908 | 52.0 | (1,0,4) |
| 40.25 | 2.2406 | 21.0 | (2,1,1) |
| 40.30 | 2.2378 | 6.9 | (2,0,2) |
| 43.28 | 2.0904 | 8.4 | (0,3,1) |
| 43.53 | 2.0790 | 2.6 | (0,2,4) |
| 43.68 | 2.0722 | 4.7 | (0,1,5) |
| 46.70 | 1.9449 | 7.8 | (2,2,0) |
| 46.85 | 1.9394 | 5.0 | (2,1,3) |
| 47.27 | 1.9230 | 6.2 | (1,3,1) |
| 47.50 | 1.9140 | 15.1 | (1,2,4) |
| 47.64 | 1.9088 | 11.9 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.04685
eV/atom
Energy/atom
-2.79917
eV/atom
Energy above Hull
0.1735
eV/atom
Uncorrected Energy
-2.7992
eV/atom
Volume/atom
21.45
ų
c/a Ratio
2.2337
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
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
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
0.6822
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.249%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1659
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.354
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.713
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-1017101
Reference Citation
The crystal structure and related material properties of HfMg6Ga were obtained from the Materials Project database (MP-ID: mp-1017101, 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_HfMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90359500
_cell_length_b 6.38859500
_cell_length_c 10.95313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Ga
_chemical_formula_sum 'Hf2 Mg12 Ga2'
_cell_volume 343.12966979
_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 0.17580900 1.0
Hf Hf1 1 0.50000000 0.00000000 0.67580900 1.0
Mg Mg2 1 0.00000000 0.25080800 0.08374000 1.0
Mg Mg3 1 0.00000000 0.74919200 0.08374000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83255700 1.0
Mg Mg5 1 0.50000000 0.24752400 0.91853400 1.0
Mg Mg6 1 0.50000000 0.75247600 0.91853400 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66639900 1.0
Mg Mg8 1 0.00000000 0.75080800 0.58374000 1.0
Mg Mg9 1 0.00000000 0.24919200 0.58374000 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33255700 1.0
Mg Mg11 1 0.50000000 0.74752400 0.41853400 1.0
Mg Mg12 1 0.50000000 0.25247600 0.41853400 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16639900 1.0
Ga Ga14 1 0.00000000 0.50000000 0.32068800 1.0
Ga Ga15 1 0.00000000 0.00000000 0.82068800 1.0
