HfMg6Ga
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017110 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Ga
MP-ID
mp-1017110
Elements
3
Sites
16
Density
3.8547
g/cm³
Volume
339.49
ų
Cell a
4.9995
Å
Cell b
5.9981
Å
Cell c
11.3210
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 |
|---|---|---|---|
| 15.66 | 5.6605 | 73.3 | (0,0,2) |
| 16.73 | 5.3002 | 33.3 | (0,1,1) |
| 17.74 | 4.9995 | 54.2 | (1,0,0) |
| 23.74 | 3.7472 | 53.6 | (1,0,2) |
| 24.48 | 3.6368 | 27.3 | (1,1,1) |
| 27.93 | 3.1941 | 9.7 | (0,1,3) |
| 29.79 | 2.9991 | 15.8 | (0,2,0) |
| 31.61 | 2.8303 | 18.4 | (0,0,4) |
| 33.29 | 2.6917 | 13.8 | (1,1,3) |
| 33.82 | 2.6501 | 46.5 | (0,2,2) |
| 34.89 | 2.5718 | 20.9 | (1,2,0) |
| 35.93 | 2.4998 | 40.4 | (2,0,0) |
| 36.48 | 2.4630 | 69.9 | (1,0,4) |
| 38.45 | 2.3415 | 100.0 | (1,2,2) |
| 39.40 | 2.2867 | 15.4 | (2,0,2) |
| 39.87 | 2.2609 | 7.9 | (2,1,1) |
| 42.68 | 2.1183 | 3.9 | (0,1,5) |
| 43.99 | 2.0584 | 10.5 | (0,2,4) |
| 46.10 | 1.9689 | 2.4 | (0,3,1) |
| 46.11 | 1.9686 | 5.2 | (2,1,3) |
| 46.56 | 1.9505 | 5.1 | (1,1,5) |
| 47.34 | 1.9202 | 9.0 | (2,2,0) |
| 47.79 | 1.9034 | 17.8 | (1,2,4) |
| 48.23 | 1.8868 | 3.9 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.04542
eV/atom
Energy/atom
-2.80060
eV/atom
Energy above Hull
0.1721
eV/atom
Uncorrected Energy
-2.8006
eV/atom
Volume/atom
21.22
ų
c/a Ratio
2.2644
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
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
0.6822
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
0.714
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-1017110
Reference Citation
The crystal structure and related material properties of HfMg6Ga were obtained from the Materials Project database (MP-ID: mp-1017110, 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_HfMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99953200
_cell_length_b 5.99812200
_cell_length_c 11.32101900
_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 339.49248616
_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 0.00000000 0.67663800 1.0
Hf Hf1 1 0.50000000 0.50000000 0.17663800 1.0
Mg Mg2 1 0.50000000 0.74977300 0.92458200 1.0
Mg Mg3 1 0.50000000 0.25022700 0.92458200 1.0
Mg Mg4 1 0.00000000 0.24499700 0.57880500 1.0
Mg Mg5 1 0.00000000 0.75500300 0.57880500 1.0
Mg Mg6 1 0.00000000 0.50000000 0.82023800 1.0
Mg Mg7 1 0.00000000 0.00000000 0.82898200 1.0
Mg Mg8 1 0.50000000 0.24977300 0.42458200 1.0
Mg Mg9 1 0.50000000 0.75022700 0.42458200 1.0
Mg Mg10 1 0.00000000 0.74499700 0.07880500 1.0
Mg Mg11 1 0.00000000 0.25500300 0.07880500 1.0
Mg Mg12 1 0.00000000 0.00000000 0.32023800 1.0
Mg Mg13 1 0.00000000 0.50000000 0.32898200 1.0
Ga Ga14 1 0.50000000 0.50000000 0.66736300 1.0
Ga Ga15 1 0.50000000 0.00000000 0.16736300 1.0
