LiMg6Ti
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021358 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Ti
MP-ID
mp-1021358
Elements
3
Sites
16
Density
1.9257
g/cm³
Volume
346.03
ų
Cell a
4.9919
Å
Cell b
6.3925
Å
Cell c
10.8437
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 |
|---|---|---|---|
| 16.09 | 5.5068 | 26.5 | (0,1,1) |
| 24.06 | 3.6985 | 17.4 | (1,1,1) |
| 28.37 | 3.1464 | 6.1 | (0,1,3) |
| 32.52 | 2.7534 | 24.4 | (0,2,2) |
| 33.04 | 2.7109 | 11.8 | (0,0,4) |
| 33.67 | 2.6618 | 7.4 | (1,1,3) |
| 35.98 | 2.4959 | 36.9 | (2,0,0) |
| 37.30 | 2.4110 | 100.0 | (1,2,2) |
| 37.76 | 2.3823 | 47.9 | (1,0,4) |
| 39.65 | 2.2733 | 4.9 | (2,1,1) |
| 43.27 | 2.0909 | 1.5 | (0,3,1) |
| 44.09 | 2.0538 | 1.4 | (0,1,5) |
| 46.44 | 1.9554 | 2.8 | (2,1,3) |
| 47.12 | 1.9285 | 3.0 | (1,3,1) |
| 47.89 | 1.8993 | 2.8 | (1,1,5) |
| 49.28 | 1.8492 | 14.3 | (2,2,2) |
| 49.65 | 1.8362 | 7.1 | (2,0,4) |
| 49.67 | 1.8356 | 1.1 | (0,3,3) |
| 53.16 | 1.7228 | 1.8 | (1,3,3) |
| 57.50 | 1.6028 | 1.2 | (2,3,1) |
| 57.68 | 1.5981 | 8.7 | (0,4,0) |
| 57.89 | 1.5928 | 1.2 | (3,1,1) |
| 58.17 | 1.5859 | 1.1 | (2,1,5) |
| 58.69 | 1.5732 | 16.4 | (0,2,6) |
Energy Properties
Formation Energy/atom
0.13631
eV/atom
Energy/atom
-2.31210
eV/atom
Energy above Hull
0.1610
eV/atom
Uncorrected Energy
-2.3121
eV/atom
Volume/atom
21.63
ų
c/a Ratio
2.1723
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8621
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011160
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
0.9154
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.996%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1417
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.625
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
B
Score
0.721
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-1021358
Reference Citation
The crystal structure and related material properties of LiMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021358, 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_LiMg6Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99187600
_cell_length_b 6.39249400
_cell_length_c 10.84369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Ti
_chemical_formula_sum 'Li2 Mg12 Ti2'
_cell_volume 346.02823035
_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 0.50000000 0.83451300 1.0
Li Li1 1 0.50000000 0.00000000 0.33451300 1.0
Mg Mg2 1 0.50000000 0.25229600 0.08272500 1.0
Mg Mg3 1 0.50000000 0.74770400 0.08272500 1.0
Mg Mg4 1 0.00000000 0.24636200 0.91325000 1.0
Mg Mg5 1 0.00000000 0.75363800 0.91325000 1.0
Mg Mg6 1 0.00000000 0.50000000 0.17098400 1.0
Mg Mg7 1 0.00000000 0.50000000 0.66847300 1.0
Mg Mg8 1 0.50000000 0.75229600 0.58272500 1.0
Mg Mg9 1 0.50000000 0.24770400 0.58272500 1.0
Mg Mg10 1 0.00000000 0.74636200 0.41325000 1.0
Mg Mg11 1 0.00000000 0.25363800 0.41325000 1.0
Mg Mg12 1 0.00000000 0.00000000 0.67098400 1.0
Mg Mg13 1 0.00000000 0.00000000 0.16847300 1.0
Ti Ti14 1 0.50000000 0.50000000 0.33408300 1.0
Ti Ti15 1 0.50000000 0.00000000 0.83408300 1.0
