Mg6GaNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021777 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6GaNi
MP-ID
mp-1021777
Elements
3
Sites
16
Density
2.9832
g/cm³
Volume
305.31
ų
Cell a
4.7825
Å
Cell b
6.1743
Å
Cell c
10.3392
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 |
|---|---|---|---|
| 16.72 | 5.3010 | 39.5 | (0,1,1) |
| 17.15 | 5.1696 | 8.7 | (0,0,2) |
| 25.08 | 3.5510 | 6.4 | (1,1,1) |
| 25.37 | 3.5106 | 11.5 | (1,0,2) |
| 28.92 | 3.0872 | 6.5 | (0,2,0) |
| 33.82 | 2.6505 | 20.0 | (0,2,2) |
| 34.71 | 2.5848 | 14.4 | (0,0,4) |
| 35.24 | 2.5471 | 14.6 | (1,1,3) |
| 37.62 | 2.3913 | 35.2 | (2,0,0) |
| 38.85 | 2.3183 | 100.0 | (1,2,2) |
| 39.63 | 2.2739 | 39.9 | (1,0,4) |
| 41.42 | 2.1798 | 8.1 | (2,1,1) |
| 41.61 | 2.1703 | 1.8 | (2,0,2) |
| 44.91 | 2.0185 | 2.1 | (0,3,1) |
| 46.30 | 1.9608 | 2.2 | (0,1,5) |
| 48.13 | 1.8905 | 3.1 | (2,2,0) |
| 48.98 | 1.8597 | 2.7 | (1,3,1) |
| 49.80 | 1.8309 | 5.9 | (1,2,4) |
| 50.29 | 1.8142 | 2.4 | (1,1,5) |
| 51.47 | 1.7755 | 11.6 | (2,2,2) |
| 52.10 | 1.7553 | 8.6 | (2,0,4) |
| 53.15 | 1.7232 | 1.3 | (0,0,6) |
| 55.43 | 1.6575 | 4.3 | (1,3,3) |
| 59.93 | 1.5436 | 8.2 | (0,4,0) |
Energy Properties
Formation Energy/atom
0.00834
eV/atom
Energy/atom
-2.31554
eV/atom
Energy above Hull
0.1139
eV/atom
Uncorrected Energy
-2.3155
eV/atom
Volume/atom
19.08
ų
c/a Ratio
2.1619
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
0.4367
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.853%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2395
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.250
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
0.753
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-1021777
Reference Citation
The crystal structure and related material properties of Mg6GaNi were obtained from the Materials Project database (MP-ID: mp-1021777, 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_Mg6GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78253100
_cell_length_b 6.17433500
_cell_length_c 10.33923000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaNi
_chemical_formula_sum 'Mg12 Ga2 Ni2'
_cell_volume 305.30659063
_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 0.25721200 0.09193900 1.0
Mg Mg1 1 0.00000000 0.74278800 0.09193900 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83761400 1.0
Mg Mg3 1 0.50000000 0.23502500 0.90583700 1.0
Mg Mg4 1 0.50000000 0.76497500 0.90583700 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66429800 1.0
Mg Mg6 1 0.00000000 0.75721200 0.59193900 1.0
Mg Mg7 1 0.00000000 0.24278800 0.59193900 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33761400 1.0
Mg Mg9 1 0.50000000 0.73502500 0.40583700 1.0
Mg Mg10 1 0.50000000 0.26497500 0.40583700 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16429800 1.0
Ga Ga12 1 0.50000000 0.50000000 0.16879900 1.0
Ga Ga13 1 0.50000000 0.00000000 0.66879900 1.0
Ni Ni14 1 0.00000000 0.50000000 0.33373600 1.0
Ni Ni15 1 0.00000000 0.00000000 0.83373600 1.0
