Basic Information
Formula
LaMg14Cu
MP-ID
mp-1027830
Elements
3
Sites
16
Density
2.4007
g/cm³
Volume
375.39
ų
Cell a
6.5094
Å
Cell b
6.5094
Å
Cell c
10.2299
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.64 | 10.2299 | 5.2 | (0,0,0,1) |
| 15.72 | 5.6373 | 39.2 | (1,0,-1,0) |
| 17.34 | 5.1149 | 10.7 | (0,0,0,2) |
| 17.97 | 4.9373 | 6.3 | (1,0,-1,1) |
| 17.97 | 4.9373 | 3.2 | (0,1,-1,1) |
| 23.48 | 3.7881 | 29.5 | (1,0,-1,2) |
| 26.13 | 3.4100 | 2.0 | (0,0,0,3) |
| 27.40 | 3.2547 | 10.5 | (2,-1,-1,0) |
| 28.78 | 3.1015 | 4.4 | (2,-1,-1,1) |
| 30.64 | 2.9177 | 4.6 | (1,0,-1,3) |
| 31.75 | 2.8187 | 29.3 | (2,0,-2,0) |
| 32.61 | 2.7459 | 13.1 | (2,-1,-1,2) |
| 32.96 | 2.7174 | 3.0 | (2,0,-2,1) |
| 35.09 | 2.5575 | 23.1 | (0,0,0,4) |
| 36.39 | 2.4687 | 100.0 | (2,0,-2,2) |
| 38.66 | 2.3290 | 5.6 | (1,0,-1,4) |
| 38.66 | 2.3290 | 2.8 | (0,1,-1,4) |
| 42.42 | 2.1307 | 2.0 | (3,-1,-2,0) |
| 42.42 | 2.1307 | 4.0 | (2,1,-3,0) |
| 43.38 | 2.0860 | 2.3 | (3,-1,-2,1) |
| 45.08 | 2.0109 | 5.7 | (2,-1,-1,4) |
| 46.15 | 1.9669 | 10.8 | (3,-1,-2,2) |
| 48.04 | 1.8940 | 17.8 | (2,0,-2,4) |
| 48.44 | 1.8791 | 1.4 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
0.06826
eV/atom
Energy/atom
-1.92310
eV/atom
Energy above Hull
0.1142
eV/atom
Uncorrected Energy
-1.9231
eV/atom
Volume/atom
23.46
ų
c/a Ratio
1.5716
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0064
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.6178
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.400%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1548
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.031
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027830
Reference Citation
The crystal structure and related material properties of LaMg14Cu were obtained from the Materials Project database (MP-ID: mp-1027830, 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_LaMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50942956
_cell_length_b 6.50942901
_cell_length_c 10.22987844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000279
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14Cu
_chemical_formula_sum 'La1 Mg14 Cu1'
_cell_volume 375.39364787
_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
La La0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.16121684 0.83060792 0.12500000 1.0
Mg Mg2 1 0.18190228 0.84095064 0.62500000 1.0
Mg Mg3 1 0.66939208 0.33878316 0.12500000 1.0
Mg Mg4 1 0.65904936 0.31809772 0.62500000 1.0
Mg Mg5 1 0.66939208 0.83060792 0.12500000 1.0
Mg Mg6 1 0.65904936 0.84095064 0.62500000 1.0
Mg Mg7 1 0.33101057 0.16898943 0.35751755 1.0
Mg Mg8 1 0.33101057 0.16898943 0.89248245 1.0
Mg Mg9 1 0.33101057 0.66202214 0.35751755 1.0
Mg Mg10 1 0.33101057 0.66202214 0.89248245 1.0
Mg Mg11 1 0.83797786 0.16898943 0.35751755 1.0
Mg Mg12 1 0.83797786 0.16898943 0.89248245 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38237047 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86762953 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
