Basic Information
Formula
Mg14CdCu
MP-ID
mp-1026877
Elements
3
Sites
16
Density
2.4773
g/cm³
Volume
346.03
ų
Cell a
6.2751
Å
Cell b
6.2751
Å
Cell c
10.1472
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 |
|---|---|---|---|
| 8.71 | 10.1472 | 3.6 | (0,0,0,1) |
| 16.31 | 5.4344 | 31.9 | (1,0,-1,0) |
| 17.48 | 5.0736 | 8.7 | (0,0,0,2) |
| 18.52 | 4.7906 | 5.2 | (1,0,-1,1) |
| 24.00 | 3.7086 | 23.6 | (1,0,-1,2) |
| 28.45 | 3.1376 | 8.2 | (2,-1,-1,0) |
| 29.81 | 2.9975 | 1.8 | (2,-1,-1,1) |
| 31.15 | 2.8716 | 1.8 | (1,0,-1,3) |
| 32.96 | 2.7172 | 27.7 | (2,0,-2,0) |
| 33.58 | 2.6685 | 10.6 | (2,-1,-1,2) |
| 34.16 | 2.6247 | 1.3 | (2,0,-2,1) |
| 35.38 | 2.5368 | 25.7 | (0,0,0,4) |
| 37.55 | 2.3953 | 100.0 | (2,0,-2,2) |
| 39.19 | 2.2987 | 7.2 | (1,0,-1,4) |
| 44.09 | 2.0540 | 1.5 | (3,-1,-2,0) |
| 44.09 | 2.0540 | 2.9 | (2,1,-3,0) |
| 46.01 | 1.9727 | 4.3 | (2,-1,-1,4) |
| 47.77 | 1.9039 | 5.6 | (3,-1,-2,2) |
| 47.77 | 1.9039 | 2.8 | (1,2,-3,2) |
| 49.13 | 1.8543 | 11.5 | (2,0,-2,4) |
| 49.13 | 1.8543 | 5.8 | (0,2,-2,4) |
| 50.37 | 1.8115 | 1.1 | (3,0,-3,0) |
| 53.73 | 1.7060 | 2.7 | (3,0,-3,2) |
| 57.03 | 1.6148 | 2.1 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
0.02876
eV/atom
Energy/atom
-1.71410
eV/atom
Energy above Hull
0.0600
eV/atom
Uncorrected Energy
-1.7141
eV/atom
Volume/atom
21.63
ų
c/a Ratio
1.6171
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
0.5746
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.021%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1646
smaller = more stable mixing
VEC
3.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.234
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-1026877
Reference Citation
The crystal structure and related material properties of Mg14CdCu were obtained from the Materials Project database (MP-ID: mp-1026877, 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_Mg14CdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27509899
_cell_length_b 6.27509849
_cell_length_c 10.14718473
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000259
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CdCu
_chemical_formula_sum 'Mg14 Cd1 Cu1'
_cell_volume 346.03283817
_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 0.16344055 0.83171977 0.12500000 1.0
Mg Mg1 1 0.16593669 0.83296785 0.62500000 1.0
Mg Mg2 1 0.66828023 0.33655945 0.12500000 1.0
Mg Mg3 1 0.66703215 0.33406331 0.62500000 1.0
Mg Mg4 1 0.66828023 0.83171977 0.12500000 1.0
Mg Mg5 1 0.66703215 0.83296785 0.62500000 1.0
Mg Mg6 1 0.33020266 0.16979734 0.36930683 1.0
Mg Mg7 1 0.33020266 0.16979734 0.88069317 1.0
Mg Mg8 1 0.33020266 0.66040633 0.36930683 1.0
Mg Mg9 1 0.33020266 0.66040633 0.88069317 1.0
Mg Mg10 1 0.83959367 0.16979734 0.36930683 1.0
Mg Mg11 1 0.83959367 0.16979734 0.88069317 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37503009 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87496991 1.0
Cd Cd14 1 0.16666700 0.33333300 0.62500000 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
