LiMg6TiO8
High-Entropy Materials HEAMP-ID: mp-1031369 · Space group: P4/mmm (#123)
Basic Information
Formula
LiMg6TiO8
MP-ID
mp-1031369
Elements
4
Sites
16
Density
3.5368
g/cm³
Volume
154.29
ų
Cell a
8.5942
Å
Cell b
4.2371
Å
Cell c
4.2371
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.29 | 8.5942 | 22.4 | (1,0,0) |
| 23.41 | 3.8003 | 19.5 | (1,1,0) |
| 31.22 | 2.8647 | 3.7 | (3,0,0) |
| 31.63 | 2.8291 | 13.5 | (1,1,1) |
| 36.56 | 2.4577 | 15.5 | (2,1,1) |
| 37.91 | 2.3732 | 3.1 | (3,1,0) |
| 42.05 | 2.1485 | 49.5 | (4,0,0) |
| 42.68 | 2.1186 | 100.0 | (0,2,0) |
| 44.02 | 2.0570 | 2.1 | (1,2,0) |
| 49.24 | 1.8505 | 4.4 | (1,2,1) |
| 53.82 | 1.7034 | 3.0 | (3,2,0) |
| 57.90 | 1.5928 | 1.8 | (5,1,0) |
| 58.39 | 1.5804 | 1.6 | (3,2,1) |
| 61.47 | 1.5085 | 53.8 | (4,2,0) |
| 61.94 | 1.4981 | 27.8 | (0,2,2) |
| 62.27 | 1.4909 | 5.8 | (5,1,1) |
| 71.00 | 1.3275 | 1.3 | (3,2,2) |
| 71.23 | 1.3239 | 2.0 | (1,3,1) |
| 73.25 | 1.2923 | 2.9 | (6,1,1) |
| 74.12 | 1.2792 | 6.9 | (2,3,1) |
| 74.54 | 1.2731 | 1.5 | (5,2,1) |
| 77.71 | 1.2288 | 24.0 | (4,2,2) |
Energy Properties
Formation Energy/atom
-2.96074
eV/atom
Energy/atom
-6.65892
eV/atom
Energy above Hull
0.0628
eV/atom
Uncorrected Energy
-6.3154
eV/atom
Volume/atom
9.64
ų
c/a Ratio
0.4930
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
0.1977
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.901%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0759
smaller = more stable mixing
VEC
3.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.344
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031369
Reference Citation
The crystal structure and related material properties of LiMg6TiO8 were obtained from the Materials Project database (MP-ID: mp-1031369, 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_LiMg6TiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59415842
_cell_length_b 4.23712468
_cell_length_c 4.23712468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6TiO8
_chemical_formula_sum 'Li1 Mg6 Ti1 O8'
_cell_volume 154.29286456
_cell_formula_units_Z 1
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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.26465388 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.73534612 0.00000000 0.50000000 1.0
Mg Mg5 1 0.26465388 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.73534612 0.50000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.23376989 0.00000000 0.00000000 1.0
O O9 1 0.76623011 -0.00000000 -0.00000000 1.0
O O10 1 0.24616056 0.50000000 0.50000000 1.0
O O11 1 0.75383944 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
