LiMg6Nb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021284 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Nb
MP-ID
mp-1021284
Elements
3
Sites
16
Density
2.4286
g/cm³
Volume
335.97
ų
Cell a
4.9807
Å
Cell b
6.2202
Å
Cell c
10.8443
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 |
|---|---|---|---|
| 16.35 | 5.4221 | 29.4 | (0,0,2) |
| 16.43 | 5.3956 | 34.5 | (0,1,1) |
| 17.81 | 4.9807 | 27.4 | (1,0,0) |
| 24.26 | 3.6681 | 10.8 | (1,0,2) |
| 24.32 | 3.6598 | 39.9 | (1,1,1) |
| 28.56 | 3.1253 | 17.4 | (0,1,3) |
| 28.70 | 3.1101 | 2.6 | (0,2,0) |
| 33.04 | 2.7111 | 17.7 | (0,0,4) |
| 33.21 | 2.6978 | 29.7 | (0,2,2) |
| 33.86 | 2.6473 | 6.3 | (1,1,3) |
| 33.98 | 2.6380 | 10.6 | (1,2,0) |
| 36.07 | 2.4904 | 36.2 | (2,0,0) |
| 37.78 | 2.3812 | 47.1 | (1,0,4) |
| 37.93 | 2.3722 | 100.0 | (1,2,2) |
| 39.83 | 2.2631 | 6.1 | (2,0,2) |
| 39.87 | 2.2611 | 7.2 | (2,1,1) |
| 44.23 | 2.0479 | 2.0 | (0,1,5) |
| 44.32 | 2.0436 | 3.5 | (0,2,4) |
| 44.49 | 2.0365 | 1.7 | (0,3,1) |
| 46.63 | 1.9477 | 8.7 | (2,1,3) |
| 46.73 | 1.9440 | 1.3 | (2,2,0) |
| 48.04 | 1.8941 | 7.1 | (1,1,5) |
| 48.13 | 1.8907 | 4.8 | (1,2,4) |
| 48.28 | 1.8850 | 7.7 | (1,3,1) |
Energy Properties
Formation Energy/atom
0.20373
eV/atom
Energy/atom
-2.52040
eV/atom
Energy above Hull
0.2284
eV/atom
Uncorrected Energy
-2.5204
eV/atom
Volume/atom
21.00
ų
c/a Ratio
2.1772
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
0.000010
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
5.9267
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.176%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1552
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.128
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
0.676
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-1021284
Reference Citation
The crystal structure and related material properties of LiMg6Nb were obtained from the Materials Project database (MP-ID: mp-1021284, 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_LiMg6Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98073600
_cell_length_b 6.22015200
_cell_length_c 10.84427200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Nb
_chemical_formula_sum 'Li2 Mg12 Nb2'
_cell_volume 335.96568587
_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 0.00000000 0.50000000 0.32875700 1.0
Li Li1 1 0.00000000 0.00000000 0.82875700 1.0
Mg Mg2 1 0.00000000 0.26170800 0.08781200 1.0
Mg Mg3 1 0.00000000 0.73829200 0.08781200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.33324400 1.0
Mg Mg5 1 0.50000000 0.74464600 0.41633300 1.0
Mg Mg6 1 0.50000000 0.25535400 0.41633300 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16507600 1.0
Mg Mg8 1 0.00000000 0.76170800 0.58781200 1.0
Mg Mg9 1 0.00000000 0.23829200 0.58781200 1.0
Mg Mg10 1 0.00000000 0.50000000 0.83324400 1.0
Mg Mg11 1 0.50000000 0.24464600 0.91633300 1.0
Mg Mg12 1 0.50000000 0.75535400 0.91633300 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66507600 1.0
Nb Nb14 1 0.50000000 0.50000000 0.16463400 1.0
Nb Nb15 1 0.50000000 0.00000000 0.66463400 1.0
