RbMg6Ga
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017081 · Space group: Amm2 (#38)
Basic Information
Formula
RbMg6Ga
MP-ID
mp-1017081
Elements
3
Sites
16
Density
2.2974
g/cm³
Volume
435.15
ų
Cell a
5.0932
Å
Cell b
7.1082
Å
Cell c
12.0195
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 |
|---|---|---|---|
| 14.48 | 6.1184 | 39.9 | (0,1,1) |
| 14.74 | 6.0097 | 1.3 | (0,0,2) |
| 22.72 | 3.9144 | 21.5 | (1,1,1) |
| 22.89 | 3.8855 | 24.6 | (1,0,2) |
| 25.06 | 3.5541 | 10.0 | (0,2,0) |
| 25.52 | 3.4903 | 1.9 | (0,1,3) |
| 29.19 | 3.0592 | 19.9 | (0,2,2) |
| 29.73 | 3.0049 | 15.3 | (0,0,4) |
| 31.06 | 2.8791 | 17.1 | (1,1,3) |
| 34.19 | 2.6225 | 100.0 | (1,2,2) |
| 34.66 | 2.5880 | 38.2 | (1,0,4) |
| 35.24 | 2.5466 | 30.8 | (2,0,0) |
| 38.28 | 2.3511 | 7.5 | (2,1,1) |
| 38.73 | 2.3247 | 4.9 | (0,3,1) |
| 39.26 | 2.2947 | 6.2 | (0,2,4) |
| 39.58 | 2.2772 | 7.9 | (0,1,5) |
| 42.76 | 2.1148 | 1.5 | (1,3,1) |
| 43.24 | 2.0921 | 3.6 | (1,2,4) |
| 43.73 | 2.0701 | 4.4 | (2,2,0) |
| 45.27 | 2.0032 | 2.2 | (0,0,6) |
| 46.39 | 1.9572 | 10.7 | (2,2,2) |
| 46.76 | 1.9428 | 8.5 | (2,0,4) |
| 48.06 | 1.8933 | 9.6 | (1,3,3) |
| 48.85 | 1.8642 | 2.3 | (1,0,6) |
Energy Properties
Formation Energy/atom
0.21988
eV/atom
Energy/atom
-1.50406
eV/atom
Energy above Hull
0.2668
eV/atom
Uncorrected Energy
-1.5041
eV/atom
Volume/atom
27.20
ų
c/a Ratio
2.3599
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0055
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
1.0454
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.387%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2475
smaller = more stable mixing
VEC
2.000
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
C
Score
0.611
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-1017081
Reference Citation
The crystal structure and related material properties of RbMg6Ga were obtained from the Materials Project database (MP-ID: mp-1017081, 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_RbMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09323600
_cell_length_b 7.10823300
_cell_length_c 12.01946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg6Ga
_chemical_formula_sum 'Rb2 Mg12 Ga2'
_cell_volume 435.15157141
_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
Rb Rb0 1 0.00000000 0.50000000 0.33149000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.83149000 1.0
Mg Mg2 1 0.00000000 0.26508600 0.08275700 1.0
Mg Mg3 1 0.00000000 0.73491400 0.08275700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83651200 1.0
Mg Mg5 1 0.50000000 0.28690400 0.93073000 1.0
Mg Mg6 1 0.50000000 0.71309600 0.93073000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66572300 1.0
Mg Mg8 1 0.00000000 0.76508600 0.58275700 1.0
Mg Mg9 1 0.00000000 0.23491400 0.58275700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33651200 1.0
Mg Mg11 1 0.50000000 0.78690400 0.43073000 1.0
Mg Mg12 1 0.50000000 0.21309600 0.43073000 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16572300 1.0
Ga Ga14 1 0.50000000 0.50000000 0.13930100 1.0
Ga Ga15 1 0.50000000 0.00000000 0.63930100 1.0
