BaMg6Ga
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016570 · Space group: Amm2 (#38)
Basic Information
Formula
BaMg6Ga
MP-ID
mp-1016570
Elements
3
Sites
16
Density
2.7327
g/cm³
Volume
428.86
ų
Cell a
5.0766
Å
Cell b
7.0824
Å
Cell c
11.9281
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 |
|---|---|---|---|
| 14.55 | 6.0898 | 67.8 | (0,1,1) |
| 14.85 | 5.9641 | 9.5 | (0,0,2) |
| 17.47 | 5.0766 | 4.7 | (1,0,0) |
| 22.81 | 3.8994 | 33.6 | (1,1,1) |
| 23.01 | 3.8658 | 33.4 | (1,0,2) |
| 25.15 | 3.5412 | 14.8 | (0,2,0) |
| 25.69 | 3.4671 | 4.6 | (0,1,3) |
| 29.33 | 3.0449 | 26.9 | (0,2,2) |
| 29.96 | 2.9820 | 13.3 | (0,0,4) |
| 30.79 | 2.9044 | 2.1 | (1,2,0) |
| 31.24 | 2.8631 | 29.9 | (1,1,3) |
| 34.34 | 2.6112 | 100.0 | (1,2,2) |
| 34.89 | 2.5712 | 46.8 | (1,0,4) |
| 35.36 | 2.5383 | 31.5 | (2,0,0) |
| 38.42 | 2.3429 | 12.8 | (2,1,1) |
| 38.55 | 2.3356 | 1.9 | (2,0,2) |
| 38.89 | 2.3159 | 8.3 | (0,3,1) |
| 39.51 | 2.2810 | 6.3 | (0,2,4) |
| 39.87 | 2.2608 | 9.6 | (0,1,5) |
| 42.92 | 2.1070 | 3.0 | (1,3,1) |
| 43.50 | 2.0806 | 7.4 | (1,2,4) |
| 43.84 | 2.0653 | 1.8 | (1,1,5) |
| 43.89 | 2.0630 | 6.7 | (2,2,0) |
| 44.22 | 2.0481 | 2.1 | (2,1,3) |
Energy Properties
Formation Energy/atom
0.06763
eV/atom
Energy/atom
-1.77361
eV/atom
Energy above Hull
0.1721
eV/atom
Uncorrected Energy
-1.7736
eV/atom
Volume/atom
26.80
ų
c/a Ratio
2.3497
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0081
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
1.1622
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.842%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2307
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.500
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
0.674
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-1016570
Reference Citation
The crystal structure and related material properties of BaMg6Ga were obtained from the Materials Project database (MP-ID: mp-1016570, 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_BaMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07655000
_cell_length_b 7.08235800
_cell_length_c 11.92813500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Ga
_chemical_formula_sum 'Ba2 Mg12 Ga2'
_cell_volume 428.86350384
_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
Ba Ba0 1 0.00000000 0.50000000 0.32852600 1.0
Ba Ba1 1 0.00000000 0.00000000 0.82852600 1.0
Mg Mg2 1 0.00000000 0.26418700 0.07979700 1.0
Mg Mg3 1 0.00000000 0.73581300 0.07979700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83732700 1.0
Mg Mg5 1 0.50000000 0.28371100 0.92917000 1.0
Mg Mg6 1 0.50000000 0.71628900 0.92917000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66633400 1.0
Mg Mg8 1 0.00000000 0.76418700 0.57979700 1.0
Mg Mg9 1 0.00000000 0.23581300 0.57979700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33732700 1.0
Mg Mg11 1 0.50000000 0.78371100 0.42917000 1.0
Mg Mg12 1 0.50000000 0.21628900 0.42917000 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16633400 1.0
Ga Ga14 1 0.50000000 0.50000000 0.14988000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.64988000 1.0
