LiMg6C
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021279 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6C
MP-ID
mp-1021279
Elements
3
Sites
16
Density
1.7297
g/cm³
Volume
316.39
ų
Cell a
4.4168
Å
Cell b
6.7029
Å
Cell c
10.6871
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 |
|---|---|---|---|
| 15.61 | 5.6784 | 4.4 | (0,1,1) |
| 16.59 | 5.3435 | 17.4 | (0,0,2) |
| 20.10 | 4.4168 | 6.9 | (1,0,0) |
| 25.55 | 3.4863 | 2.0 | (1,1,1) |
| 26.18 | 3.4044 | 14.6 | (1,0,2) |
| 26.60 | 3.3514 | 3.3 | (0,2,0) |
| 31.51 | 2.8392 | 22.0 | (0,2,2) |
| 33.54 | 2.6718 | 20.7 | (0,0,4) |
| 33.57 | 2.6698 | 4.0 | (1,2,0) |
| 37.66 | 2.3883 | 100.0 | (1,2,2) |
| 39.42 | 2.2861 | 22.9 | (1,0,4) |
| 40.86 | 2.2084 | 25.7 | (2,0,0) |
| 43.31 | 2.0892 | 7.6 | (0,2,4) |
| 44.39 | 2.0410 | 2.5 | (2,0,2) |
| 48.07 | 1.8928 | 1.7 | (0,3,3) |
| 48.18 | 1.8885 | 3.5 | (1,2,4) |
| 49.42 | 1.8441 | 1.3 | (2,2,0) |
| 52.50 | 1.7432 | 9.4 | (2,2,2) |
| 53.86 | 1.7022 | 10.5 | (2,0,4) |
| 54.78 | 1.6757 | 9.8 | (0,4,0) |
| 55.64 | 1.6519 | 4.1 | (1,0,6) |
| 57.65 | 1.5989 | 1.1 | (0,4,2) |
| 58.70 | 1.5728 | 8.7 | (0,2,6) |
| 61.06 | 1.5177 | 5.0 | (2,2,4) |
Energy Properties
Formation Energy/atom
0.49180
eV/atom
Energy/atom
-4.17693
eV/atom
Energy above Hull
0.5168
eV/atom
Uncorrected Energy
-4.1769
eV/atom
Volume/atom
19.77
ų
c/a Ratio
2.4196
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
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.125
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
0.3612
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.300%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4392
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.776
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
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-1021279
Reference Citation
The crystal structure and related material properties of LiMg6C were obtained from the Materials Project database (MP-ID: mp-1021279, 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_LiMg6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41681834
_cell_length_b 6.70284628
_cell_length_c 10.68705956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6C
_chemical_formula_sum 'Li2 Mg12 C2'
_cell_volume 316.39311684
_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 0.84203745 1.0
Li Li1 1 0.50000000 0.50000000 0.34203745 1.0
Mg Mg2 1 0.50000000 0.26083742 0.61456221 1.0
Mg Mg3 1 0.50000000 0.73916258 0.61456221 1.0
Mg Mg4 1 0.00000000 0.23639623 0.40982457 1.0
Mg Mg5 1 -0.00000000 0.76360377 0.40982457 1.0
Mg Mg6 1 -0.00000000 0.00000000 0.66454987 1.0
Mg Mg7 1 0.00000000 0.00000000 0.18135010 1.0
Mg Mg8 1 0.50000000 0.76083742 0.11456221 1.0
Mg Mg9 1 0.50000000 0.23916258 0.11456221 1.0
Mg Mg10 1 0.00000000 0.73639623 0.90982457 1.0
Mg Mg11 1 -0.00000000 0.26360377 0.90982457 1.0
Mg Mg12 1 -0.00000000 0.50000000 0.16454987 1.0
Mg Mg13 1 0.00000000 0.50000000 0.68135010 1.0
C C14 1 0.50000000 0.00000000 0.26329302 1.0
C C15 1 0.50000000 0.50000000 0.76329302 1.0
