RbLiMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021315 · Space group: Amm2 (#38)
Basic Information
Formula
RbLiMg6
MP-ID
mp-1021315
Elements
3
Sites
16
Density
1.7782
g/cm³
Volume
444.96
ų
Cell a
5.4169
Å
Cell b
6.4747
Å
Cell c
12.6866
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 |
|---|---|---|---|
| 13.96 | 6.3433 | 3.6 | (0,0,2) |
| 15.36 | 5.7671 | 57.6 | (0,1,1) |
| 16.36 | 5.4169 | 6.8 | (1,0,0) |
| 21.57 | 4.1193 | 14.0 | (1,0,2) |
| 22.52 | 3.9483 | 66.7 | (1,1,1) |
| 25.15 | 3.5406 | 21.0 | (0,1,3) |
| 27.55 | 3.2374 | 2.1 | (0,2,0) |
| 28.14 | 3.1717 | 6.1 | (0,0,4) |
| 30.15 | 2.9637 | 30.4 | (1,1,3) |
| 31.01 | 2.8835 | 45.8 | (0,2,2) |
| 32.21 | 2.7789 | 2.7 | (1,2,0) |
| 32.72 | 2.7370 | 88.5 | (1,0,4) |
| 33.07 | 2.7085 | 48.8 | (2,0,0) |
| 35.26 | 2.5454 | 100.0 | (1,2,2) |
| 36.66 | 2.4516 | 13.6 | (2,1,1) |
| 38.09 | 2.3624 | 13.0 | (0,1,5) |
| 39.79 | 2.2656 | 3.1 | (0,2,4) |
| 41.71 | 2.1654 | 5.0 | (1,1,5) |
| 42.00 | 2.1512 | 10.4 | (2,1,3) |
| 42.49 | 2.1277 | 5.5 | (0,3,1) |
| 42.77 | 2.1144 | 2.4 | (0,0,6) |
| 43.29 | 2.0901 | 2.5 | (1,2,4) |
| 43.57 | 2.0773 | 1.2 | (2,2,0) |
| 43.96 | 2.0597 | 3.5 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.24038
eV/atom
Energy/atom
-1.34365
eV/atom
Energy above Hull
0.2651
eV/atom
Uncorrected Energy
-1.3437
eV/atom
Volume/atom
27.81
ų
c/a Ratio
2.3420
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
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
6.4260
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.036%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1820
smaller = more stable mixing
VEC
1.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.750
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
0.612
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-1021315
Reference Citation
The crystal structure and related material properties of RbLiMg6 were obtained from the Materials Project database (MP-ID: mp-1021315, 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_RbLiMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41691500
_cell_length_b 6.47474100
_cell_length_c 12.68661100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLiMg6
_chemical_formula_sum 'Rb2 Li2 Mg12'
_cell_volume 444.95905085
_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 0.50000000 0.50000000 0.18448400 1.0
Rb Rb1 1 0.50000000 0.00000000 0.68448400 1.0
Li Li2 1 0.50000000 0.00000000 0.16274500 1.0
Li Li3 1 0.50000000 0.50000000 0.66274500 1.0
Mg Mg4 1 0.50000000 0.24627900 0.42709100 1.0
Mg Mg5 1 0.50000000 0.75372100 0.42709100 1.0
Mg Mg6 1 0.00000000 0.75928800 0.06339000 1.0
Mg Mg7 1 0.00000000 0.24071200 0.06339000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.31972600 1.0
Mg Mg9 1 0.00000000 0.50000000 0.35207900 1.0
Mg Mg10 1 0.50000000 0.74627900 0.92709100 1.0
Mg Mg11 1 0.50000000 0.25372100 0.92709100 1.0
Mg Mg12 1 0.00000000 0.25928800 0.56339000 1.0
Mg Mg13 1 0.00000000 0.74071200 0.56339000 1.0
Mg Mg14 1 0.00000000 0.50000000 0.81972600 1.0
Mg Mg15 1 0.00000000 0.00000000 0.85207900 1.0
