LiMg6SiO8
High-Entropy Materials HEAMP-ID: mp-1030909 · Space group: P4/mmm (#123)
Basic Information
Formula
LiMg6SiO8
MP-ID
mp-1030909
Elements
4
Sites
16
Density
3.3372
g/cm³
Volume
153.68
ų
Cell a
8.4752
Å
Cell b
4.2583
Å
Cell c
4.2583
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.44 | 8.4752 | 10.4 | (1,0,0) |
| 20.86 | 4.2583 | 1.9 | (0,1,0) |
| 23.38 | 3.8050 | 9.2 | (1,1,0) |
| 29.74 | 3.0037 | 1.3 | (2,1,0) |
| 31.53 | 2.8373 | 6.5 | (1,1,1) |
| 36.61 | 2.4545 | 10.2 | (2,1,1) |
| 42.46 | 2.1291 | 100.0 | (0,2,0) |
| 42.67 | 2.1188 | 45.8 | (4,0,0) |
| 49.03 | 1.8580 | 2.0 | (1,2,1) |
| 58.62 | 1.5749 | 1.3 | (5,1,0) |
| 61.60 | 1.5055 | 28.0 | (0,2,2) |
| 61.77 | 1.5019 | 51.9 | (4,2,0) |
| 62.92 | 1.4771 | 3.8 | (5,1,1) |
| 70.86 | 1.3299 | 1.0 | (1,3,1) |
| 73.84 | 1.2833 | 5.8 | (2,3,1) |
| 74.15 | 1.2788 | 3.1 | (6,1,1) |
| 75.02 | 1.2661 | 1.1 | (5,2,1) |
| 77.83 | 1.2273 | 23.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
-2.75466
eV/atom
Energy/atom
-6.29846
eV/atom
Energy above Hull
0.2337
eV/atom
Uncorrected Energy
-5.9550
eV/atom
Volume/atom
9.60
ų
c/a Ratio
0.5024
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.063
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
2.2730
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.808%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0620
smaller = more stable mixing
VEC
3.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.969
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1030909
Reference Citation
The crystal structure and related material properties of LiMg6SiO8 were obtained from the Materials Project database (MP-ID: mp-1030909, 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_LiMg6SiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47515220
_cell_length_b 4.25825957
_cell_length_c 4.25825957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6SiO8
_chemical_formula_sum 'Li1 Mg6 Si1 O8'
_cell_volume 153.67802425
_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 -0.00000000 -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 0.23941294 0.00000000 0.50000000 1.0
Mg Mg4 1 0.76058706 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.23941294 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.76058706 0.50000000 0.00000000 1.0
Si Si7 1 0.50000000 -0.00000000 0.00000000 1.0
O O8 1 0.27735628 0.00000000 -0.00000000 1.0
O O9 1 0.72264372 -0.00000000 0.00000000 1.0
O O10 1 0.25311525 0.50000000 0.50000000 1.0
O O11 1 0.74688475 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
