LiMg6B
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021285 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6B
MP-ID
mp-1021285
Elements
3
Sites
16
Density
1.7461
g/cm³
Volume
311.13
ų
Cell a
4.7037
Å
Cell b
6.2211
Å
Cell c
10.6327
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 |
|---|---|---|---|
| 16.51 | 5.3695 | 1.6 | (0,1,1) |
| 16.68 | 5.3164 | 9.2 | (0,0,2) |
| 18.87 | 4.7037 | 10.3 | (1,0,0) |
| 25.28 | 3.5228 | 14.5 | (1,0,2) |
| 28.70 | 3.1105 | 3.7 | (0,2,0) |
| 33.37 | 2.6848 | 27.5 | (0,2,2) |
| 33.72 | 2.6582 | 14.4 | (0,0,4) |
| 34.57 | 2.5945 | 4.8 | (1,2,0) |
| 38.27 | 2.3518 | 33.6 | (2,0,0) |
| 38.61 | 2.3317 | 100.0 | (1,2,2) |
| 38.92 | 2.3142 | 46.9 | (1,0,4) |
| 42.01 | 2.1508 | 1.9 | (2,0,2) |
| 44.85 | 2.0208 | 4.3 | (0,2,4) |
| 48.53 | 1.8760 | 1.8 | (2,2,0) |
| 49.07 | 1.8567 | 1.6 | (1,2,4) |
| 51.67 | 1.7691 | 15.1 | (2,2,2) |
| 51.91 | 1.7614 | 8.0 | (2,0,4) |
| 55.40 | 1.6583 | 1.7 | (1,0,6) |
| 59.43 | 1.5553 | 8.5 | (0,4,0) |
| 60.09 | 1.5398 | 16.0 | (0,2,6) |
| 60.39 | 1.5327 | 3.5 | (2,2,4) |
| 61.68 | 1.5039 | 1.2 | (3,0,2) |
| 63.58 | 1.4634 | 1.3 | (1,2,6) |
| 65.62 | 1.4228 | 1.9 | (1,4,2) |
Energy Properties
Formation Energy/atom
0.33336
eV/atom
Energy/atom
-4.01025
eV/atom
Energy above Hull
0.3949
eV/atom
Uncorrected Energy
-1.9483
eV/atom
Volume/atom
19.45
ų
c/a Ratio
2.2605
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
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
0.125
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
0.4920
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.256%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2788
smaller = more stable mixing
VEC
2.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.961
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
0.629
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-1021285
Reference Citation
The crystal structure and related material properties of LiMg6B were obtained from the Materials Project database (MP-ID: mp-1021285, 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_LiMg6B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70365800
_cell_length_b 6.22107200
_cell_length_c 10.63270900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6B
_chemical_formula_sum 'Li2 Mg12 B2'
_cell_volume 311.13215192
_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
Li Li0 1 0.50000000 0.00000000 0.83285300 1.0
Li Li1 1 0.50000000 0.50000000 0.33285300 1.0
Mg Mg2 1 0.50000000 0.24802000 0.58460500 1.0
Mg Mg3 1 0.50000000 0.75198000 0.58460500 1.0
Mg Mg4 1 0.00000000 0.24041600 0.40995900 1.0
Mg Mg5 1 0.00000000 0.75958400 0.40995900 1.0
Mg Mg6 1 0.00000000 0.00000000 0.66934200 1.0
Mg Mg7 1 0.00000000 0.00000000 0.17497100 1.0
Mg Mg8 1 0.50000000 0.74802000 0.08460500 1.0
Mg Mg9 1 0.50000000 0.25198000 0.08460500 1.0
Mg Mg10 1 0.00000000 0.74041600 0.90995900 1.0
Mg Mg11 1 0.00000000 0.25958400 0.90995900 1.0
Mg Mg12 1 0.00000000 0.50000000 0.16934200 1.0
Mg Mg13 1 0.00000000 0.50000000 0.67497100 1.0
B B14 1 0.50000000 0.00000000 0.33371000 1.0
B B15 1 0.50000000 0.50000000 0.83371000 1.0
