LiMg6Bi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021273 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Bi
MP-ID
mp-1021273
Elements
3
Sites
16
Density
3.2115
g/cm³
Volume
374.10
ų
Cell a
5.2806
Å
Cell b
6.2865
Å
Cell c
11.2693
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 |
|---|---|---|---|
| 15.73 | 5.6347 | 32.5 | (0,0,2) |
| 16.14 | 5.4900 | 100.0 | (0,1,1) |
| 16.79 | 5.2806 | 29.0 | (1,0,0) |
| 23.08 | 3.8530 | 29.1 | (1,0,2) |
| 23.37 | 3.8058 | 91.5 | (1,1,1) |
| 27.66 | 3.2246 | 29.7 | (0,1,3) |
| 28.39 | 3.1432 | 8.7 | (0,2,0) |
| 31.76 | 2.8173 | 13.7 | (0,0,4) |
| 32.54 | 2.7521 | 39.4 | (1,1,3) |
| 32.62 | 2.7450 | 25.5 | (0,2,2) |
| 33.17 | 2.7010 | 11.8 | (1,2,0) |
| 33.95 | 2.6403 | 29.3 | (2,0,0) |
| 36.14 | 2.4857 | 39.4 | (1,0,4) |
| 36.91 | 2.4356 | 74.5 | (1,2,2) |
| 37.62 | 2.3908 | 8.4 | (2,0,2) |
| 37.81 | 2.3794 | 25.9 | (2,1,1) |
| 42.61 | 2.1216 | 10.1 | (0,1,5) |
| 43.12 | 2.0979 | 6.2 | (0,2,4) |
| 43.95 | 2.0602 | 9.3 | (0,3,1) |
| 44.34 | 2.0429 | 17.2 | (2,1,3) |
| 44.83 | 2.0217 | 5.3 | (2,2,0) |
| 46.11 | 1.9687 | 14.6 | (1,1,5) |
| 46.58 | 1.9497 | 9.2 | (1,2,4) |
| 47.18 | 1.9265 | 9.3 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.04665
eV/atom
Energy/atom
-1.99437
eV/atom
Energy above Hull
0.1022
eV/atom
Uncorrected Energy
-1.9944
eV/atom
Volume/atom
23.38
ų
c/a Ratio
2.1341
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0046
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
0.5756
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2727
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.681
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.761
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-1021273
Reference Citation
The crystal structure and related material properties of LiMg6Bi were obtained from the Materials Project database (MP-ID: mp-1021273, 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_LiMg6Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28058000
_cell_length_b 6.28645400
_cell_length_c 11.26933400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Bi
_chemical_formula_sum 'Li2 Mg12 Bi2'
_cell_volume 374.09820056
_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 0.16695900 1.0
Li Li1 1 0.50000000 0.50000000 0.66695900 1.0
Mg Mg2 1 0.50000000 0.24898100 0.41639000 1.0
Mg Mg3 1 0.50000000 0.75101900 0.41639000 1.0
Mg Mg4 1 0.00000000 0.75740800 0.08177300 1.0
Mg Mg5 1 0.00000000 0.24259200 0.08177300 1.0
Mg Mg6 1 0.00000000 0.00000000 0.33249900 1.0
Mg Mg7 1 0.00000000 0.50000000 0.33757300 1.0
Mg Mg8 1 0.50000000 0.74898100 0.91639000 1.0
Mg Mg9 1 0.50000000 0.25101900 0.91639000 1.0
Mg Mg10 1 0.00000000 0.25740800 0.58177300 1.0
Mg Mg11 1 0.00000000 0.74259200 0.58177300 1.0
Mg Mg12 1 0.00000000 0.50000000 0.83249900 1.0
Mg Mg13 1 0.00000000 0.00000000 0.83757300 1.0
Bi Bi14 1 0.50000000 0.50000000 0.16663900 1.0
Bi Bi15 1 0.50000000 0.00000000 0.66663900 1.0
