Mg6GaFe
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022199 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6GaFe
MP-ID
mp-1022199
Elements
3
Sites
16
Density
2.9046
g/cm³
Volume
310.31
ų
Cell a
4.8414
Å
Cell b
6.1146
Å
Cell c
10.4822
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 |
|---|---|---|---|
| 16.79 | 5.2817 | 38.6 | (0,1,1) |
| 16.92 | 5.2411 | 9.6 | (0,0,2) |
| 24.95 | 3.5689 | 6.6 | (1,1,1) |
| 25.04 | 3.5563 | 11.0 | (1,0,2) |
| 29.21 | 3.0573 | 6.0 | (0,2,0) |
| 33.95 | 2.6408 | 26.5 | (0,2,2) |
| 34.22 | 2.6206 | 10.8 | (0,0,4) |
| 34.90 | 2.5707 | 14.4 | (1,1,3) |
| 37.14 | 2.4207 | 39.0 | (2,0,0) |
| 38.84 | 2.3184 | 100.0 | (1,2,2) |
| 39.09 | 2.3046 | 51.6 | (1,0,4) |
| 41.01 | 2.2006 | 8.1 | (2,1,1) |
| 41.07 | 2.1976 | 2.0 | (2,0,2) |
| 45.33 | 2.0007 | 2.3 | (0,3,1) |
| 45.75 | 1.9831 | 1.7 | (0,1,5) |
| 47.93 | 1.8978 | 3.0 | (2,2,0) |
| 49.28 | 1.8491 | 2.0 | (1,3,1) |
| 49.53 | 1.8403 | 5.7 | (1,2,4) |
| 49.68 | 1.8351 | 3.4 | (1,1,5) |
| 51.19 | 1.7845 | 15.8 | (2,2,2) |
| 51.39 | 1.7782 | 6.5 | (2,0,4) |
| 52.37 | 1.7470 | 1.2 | (0,0,6) |
| 55.54 | 1.6546 | 3.8 | (1,3,3) |
| 59.99 | 1.5422 | 1.9 | (2,3,1) |
Energy Properties
Formation Energy/atom
0.12119
eV/atom
Energy/atom
-2.53893
eV/atom
Energy above Hull
0.1750
eV/atom
Uncorrected Energy
-2.5389
eV/atom
Volume/atom
19.39
ų
c/a Ratio
2.1651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.6883
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015110
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
2.2644
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.498%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2209
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.583
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
0.672
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-1022199
Reference Citation
The crystal structure and related material properties of Mg6GaFe were obtained from the Materials Project database (MP-ID: mp-1022199, 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_Mg6GaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84139000
_cell_length_b 6.11461200
_cell_length_c 10.48223200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaFe
_chemical_formula_sum 'Mg12 Ga2 Fe2'
_cell_volume 310.30783456
_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
Mg Mg0 1 0.00000000 0.25386500 0.08511900 1.0
Mg Mg1 1 0.00000000 0.74613500 0.08511900 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83388100 1.0
Mg Mg3 1 0.50000000 0.23866500 0.91102000 1.0
Mg Mg4 1 0.50000000 0.76133500 0.91102000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66686000 1.0
Mg Mg6 1 0.00000000 0.75386500 0.58511900 1.0
Mg Mg7 1 0.00000000 0.24613500 0.58511900 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33388100 1.0
Mg Mg9 1 0.50000000 0.73866500 0.41102000 1.0
Mg Mg10 1 0.50000000 0.26133500 0.41102000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16686000 1.0
Ga Ga12 1 0.50000000 0.50000000 0.17576100 1.0
Ga Ga13 1 0.50000000 0.00000000 0.67576100 1.0
Fe Fe14 1 0.00000000 0.50000000 0.33122000 1.0
Fe Fe15 1 0.00000000 0.00000000 0.83122000 1.0
