Mg6GaBi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017082 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6GaBi
MP-ID
mp-1017082
Elements
3
Sites
16
Density
3.7690
g/cm³
Volume
374.08
ų
Cell a
5.2544
Å
Cell b
6.5677
Å
Cell c
10.8399
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 |
|---|---|---|---|
| 15.78 | 5.6171 | 38.7 | (0,1,1) |
| 16.35 | 5.4199 | 56.7 | (0,0,2) |
| 16.87 | 5.2544 | 53.0 | (1,0,0) |
| 23.18 | 3.8373 | 36.3 | (1,1,1) |
| 23.58 | 3.7726 | 49.6 | (1,0,2) |
| 27.16 | 3.2839 | 17.7 | (0,2,0) |
| 28.19 | 3.1658 | 10.8 | (0,1,3) |
| 31.86 | 2.8086 | 39.5 | (0,2,2) |
| 32.14 | 2.7847 | 23.2 | (1,2,0) |
| 33.03 | 2.7117 | 14.6 | (1,1,3) |
| 33.06 | 2.7100 | 17.9 | (0,0,4) |
| 34.13 | 2.6272 | 36.1 | (2,0,0) |
| 36.27 | 2.4769 | 100.0 | (1,2,2) |
| 37.34 | 2.4085 | 46.4 | (1,0,4) |
| 37.80 | 2.3798 | 9.9 | (2,1,1) |
| 38.06 | 2.3641 | 14.9 | (2,0,2) |
| 42.11 | 2.1459 | 4.3 | (0,3,1) |
| 43.29 | 2.0902 | 10.5 | (0,2,4) |
| 43.98 | 2.0587 | 3.8 | (0,1,5) |
| 44.15 | 2.0515 | 10.0 | (2,2,0) |
| 44.83 | 2.0217 | 6.6 | (2,1,3) |
| 45.67 | 1.9866 | 5.6 | (1,3,1) |
| 46.77 | 1.9421 | 16.8 | (1,2,4) |
| 47.38 | 1.9186 | 26.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.01879
eV/atom
Energy/atom
-2.10641
eV/atom
Energy above Hull
0.0839
eV/atom
Uncorrected Energy
-2.1064
eV/atom
Volume/atom
23.38
ų
c/a Ratio
2.0630
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0052
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
0.4103
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.270%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2672
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.898
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
A
Score
0.773
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-1017082
Reference Citation
The crystal structure and related material properties of Mg6GaBi were obtained from the Materials Project database (MP-ID: mp-1017082, 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_Mg6GaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25441100
_cell_length_b 6.56772400
_cell_length_c 10.83988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaBi
_chemical_formula_sum 'Mg12 Ga2 Bi2'
_cell_volume 374.07906900
_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 0.50000000 0.24923900 0.58415900 1.0
Mg Mg1 1 0.50000000 0.75076100 0.58415900 1.0
Mg Mg2 1 0.00000000 0.25915700 0.41672200 1.0
Mg Mg3 1 0.00000000 0.74084300 0.41672200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.66890800 1.0
Mg Mg5 1 0.00000000 0.00000000 0.16393800 1.0
Mg Mg6 1 0.50000000 0.74923900 0.08415900 1.0
Mg Mg7 1 0.50000000 0.25076100 0.08415900 1.0
Mg Mg8 1 0.00000000 0.75915700 0.91672200 1.0
Mg Mg9 1 0.00000000 0.24084300 0.91672200 1.0
Mg Mg10 1 0.00000000 0.50000000 0.16890800 1.0
Mg Mg11 1 0.00000000 0.50000000 0.66393800 1.0
Ga Ga12 1 0.50000000 0.00000000 0.83242100 1.0
Ga Ga13 1 0.50000000 0.50000000 0.33242100 1.0
Bi Bi14 1 0.50000000 0.00000000 0.33297500 1.0
Bi Bi15 1 0.50000000 0.50000000 0.83297500 1.0
