Basic Information
Formula
LiMg14Cu
MP-ID
mp-1027832
Elements
3
Sites
16
Density
1.9811
g/cm³
Volume
344.30
ų
Cell a
6.3305
Å
Cell b
6.3601
Å
Cell c
9.8898
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.16
°
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 |
|---|---|---|---|
| 8.94 | 9.8898 | 10.1 | (0,0,1) |
| 16.12 | 5.4994 | 26.5 | (1,-1,0) |
| 16.19 | 5.4737 | 2.5 | (1,0,0) |
| 17.94 | 4.9449 | 1.2 | (0,0,2) |
| 18.46 | 4.8063 | 36.6 | (1,-1,1) |
| 18.53 | 4.7891 | 2.6 | (1,0,1) |
| 24.20 | 3.6770 | 16.2 | (1,-1,2) |
| 28.19 | 3.1652 | 6.3 | (2,-1,0) |
| 29.63 | 3.0146 | 9.9 | (2,-1,1) |
| 31.64 | 2.8275 | 7.9 | (1,-1,3) |
| 32.56 | 2.7497 | 48.2 | (2,-2,0) |
| 32.72 | 2.7369 | 25.7 | (2,0,0) |
| 33.62 | 2.6658 | 7.7 | (2,-1,2) |
| 36.34 | 2.4724 | 70.4 | (0,0,4) |
| 37.42 | 2.4032 | 100.0 | (2,-2,2) |
| 37.42 | 2.4032 | 100.0 | (0,2,2) |
| 37.56 | 2.3946 | 96.1 | (2,0,2) |
| 39.47 | 2.2832 | 6.6 | (2,-1,3) |
| 39.98 | 2.2550 | 5.3 | (1,-1,4) |
| 42.83 | 2.1116 | 2.2 | (2,-2,3) |
| 43.48 | 2.0814 | 1.5 | (2,-3,0) |
| 43.72 | 2.0703 | 1.4 | (3,-1,0) |
| 44.48 | 2.0368 | 3.7 | (2,-3,1) |
| 44.72 | 2.0263 | 3.6 | (3,-1,1) |
Energy Properties
Formation Energy/atom
0.03303
eV/atom
Energy/atom
-4.44220
eV/atom
Energy above Hull
0.0599
eV/atom
Uncorrected Energy
-1.7656
eV/atom
Volume/atom
21.52
ų
c/a Ratio
1.5623
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.9243
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.989%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1682
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.844
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027832
Reference Citation
The crystal structure and related material properties of LiMg14Cu were obtained from the Materials Project database (MP-ID: mp-1027832, 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_LiMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33045248
_cell_length_b 6.36013745
_cell_length_c 9.88975767
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.15524555
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg14Cu
_chemical_formula_sum 'Li1 Mg14 Cu1'
_cell_volume 344.29920256
_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 0.16348888 0.83174394 0.12500000 1.0
Mg Mg1 1 0.16848499 0.33424199 0.62500000 1.0
Mg Mg2 1 0.16962026 0.83480963 0.62500000 1.0
Mg Mg3 1 0.67180989 0.33936873 0.12500000 1.0
Mg Mg4 1 0.66532958 0.33180005 0.62500000 1.0
Mg Mg5 1 0.67180989 0.83244016 0.12500000 1.0
Mg Mg6 1 0.66532958 0.83352853 0.62500000 1.0
Mg Mg7 1 0.32544948 0.16796348 0.36278111 1.0
Mg Mg8 1 0.32544948 0.16796348 0.88721889 1.0
Mg Mg9 1 0.32544948 0.65748700 0.36278111 1.0
Mg Mg10 1 0.32544948 0.65748700 0.88721889 1.0
Mg Mg11 1 0.84246998 0.17123549 0.36584617 1.0
Mg Mg12 1 0.84246998 0.17123549 0.88415383 1.0
Mg Mg13 1 0.83534733 0.66767416 0.37593252 1.0
Mg Mg14 1 0.83534733 0.66767416 0.87406748 1.0
Cu Cu15 1 0.16669437 0.33334668 0.12500000 1.0
