Basic Information
Formula
Mg14CuSn
MP-ID
mp-1027816
Elements
3
Sites
16
Density
2.4712
g/cm³
Volume
351.11
ų
Cell a
6.2657
Å
Cell b
6.2657
Å
Cell c
10.3271
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 |
|---|---|---|---|
| 8.56 | 10.3271 | 3.5 | (0,0,0,1) |
| 16.34 | 5.4263 | 32.5 | (1,0,-1,0) |
| 17.17 | 5.1636 | 9.5 | (0,0,0,2) |
| 18.47 | 4.8035 | 4.1 | (1,0,-1,1) |
| 18.47 | 4.8035 | 2.0 | (0,1,-1,1) |
| 23.79 | 3.7406 | 25.5 | (1,0,-1,2) |
| 25.88 | 3.4424 | 1.3 | (0,0,0,3) |
| 28.49 | 3.1329 | 8.6 | (2,-1,-1,0) |
| 29.80 | 2.9979 | 2.3 | (2,-1,-1,1) |
| 30.76 | 2.9068 | 2.3 | (1,0,-1,3) |
| 33.02 | 2.7131 | 18.4 | (2,0,-2,0) |
| 33.02 | 2.7131 | 9.2 | (0,2,-2,0) |
| 33.46 | 2.6784 | 11.3 | (2,-1,-1,2) |
| 34.17 | 2.6241 | 1.9 | (2,0,-2,1) |
| 34.75 | 2.5818 | 26.4 | (0,0,0,4) |
| 37.44 | 2.4018 | 100.0 | (2,0,-2,2) |
| 38.62 | 2.3314 | 8.0 | (1,0,-1,4) |
| 44.16 | 2.0509 | 1.6 | (3,-1,-2,0) |
| 44.16 | 2.0509 | 3.3 | (2,1,-3,0) |
| 45.53 | 1.9924 | 5.0 | (2,-1,-1,4) |
| 47.71 | 1.9061 | 9.2 | (3,-1,-2,2) |
| 48.68 | 1.8703 | 18.1 | (2,0,-2,4) |
| 50.46 | 1.8088 | 1.2 | (3,0,-3,0) |
| 53.69 | 1.7071 | 3.0 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.01346
eV/atom
Energy/atom
-1.92000
eV/atom
Energy above Hull
0.0633
eV/atom
Uncorrected Energy
-1.9200
eV/atom
Volume/atom
21.94
ų
c/a Ratio
1.6482
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
0.6125
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.021%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2053
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.813
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-1027816
Reference Citation
The crystal structure and related material properties of Mg14CuSn were obtained from the Materials Project database (MP-ID: mp-1027816, 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_Mg14CuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26569243
_cell_length_b 6.26569194
_cell_length_c 10.32713592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuSn
_chemical_formula_sum 'Mg14 Cu1 Sn1'
_cell_volume 351.11438625
_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
Mg Mg0 1 0.16378229 0.83189064 0.12500000 1.0
Mg Mg1 1 0.16755989 0.83377945 0.62500000 1.0
Mg Mg2 1 0.66810936 0.33621771 0.12500000 1.0
Mg Mg3 1 0.66622055 0.33244011 0.62500000 1.0
Mg Mg4 1 0.66810936 0.83189064 0.12500000 1.0
Mg Mg5 1 0.66622055 0.83377945 0.62500000 1.0
Mg Mg6 1 0.33085196 0.16914804 0.36493650 1.0
Mg Mg7 1 0.33085196 0.16914804 0.88506350 1.0
Mg Mg8 1 0.33085196 0.66170491 0.36493650 1.0
Mg Mg9 1 0.33085196 0.66170491 0.88506350 1.0
Mg Mg10 1 0.83829509 0.16914804 0.36493650 1.0
Mg Mg11 1 0.83829509 0.16914804 0.88506350 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37319768 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87680232 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
Sn Sn15 1 0.16666700 0.33333300 0.62500000 1.0
