Mg14CdNi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1028331 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14CdNi
MP-ID
mp-1028331
Elements
3
Sites
16
Density
2.5100
g/cm³
Volume
338.30
ų
Cell a
6.2905
Å
Cell b
6.2905
Å
Cell c
9.8721
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 |
|---|---|---|---|
| 8.96 | 9.8721 | 3.5 | (0,0,0,1) |
| 16.27 | 5.4477 | 33.2 | (1,0,-1,0) |
| 17.97 | 4.9361 | 8.1 | (0,0,0,2) |
| 18.60 | 4.7697 | 5.9 | (1,0,-1,1) |
| 24.33 | 3.6579 | 21.2 | (1,0,-1,2) |
| 28.38 | 3.1452 | 8.1 | (2,-1,-1,0) |
| 29.81 | 2.9968 | 1.6 | (1,1,-2,1) |
| 31.77 | 2.8167 | 2.3 | (1,0,-1,3) |
| 32.88 | 2.7239 | 28.2 | (2,0,-2,0) |
| 33.79 | 2.6525 | 10.0 | (2,-1,-1,2) |
| 34.15 | 2.6257 | 1.7 | (2,0,-2,1) |
| 36.40 | 2.4680 | 24.0 | (0,0,0,4) |
| 37.72 | 2.3848 | 100.0 | (2,0,-2,2) |
| 40.11 | 2.2481 | 6.9 | (1,0,-1,4) |
| 43.98 | 2.0590 | 3.8 | (3,-1,-2,0) |
| 44.97 | 2.0157 | 1.3 | (3,-1,-2,1) |
| 46.79 | 1.9416 | 4.1 | (2,-1,-1,4) |
| 47.87 | 1.9003 | 9.0 | (3,-1,-2,2) |
| 49.86 | 1.8289 | 16.7 | (2,0,-2,4) |
| 50.24 | 1.8159 | 1.6 | (3,0,-3,0) |
| 53.79 | 1.7042 | 2.7 | (3,0,-3,2) |
| 58.37 | 1.5811 | 3.1 | (3,-1,-2,4) |
| 58.61 | 1.5751 | 1.8 | (1,0,-1,6) |
| 58.71 | 1.5726 | 16.9 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
0.03054
eV/atom
Energy/atom
-1.81738
eV/atom
Energy above Hull
0.0720
eV/atom
Uncorrected Energy
-1.8174
eV/atom
Volume/atom
21.14
ų
c/a Ratio
1.5694
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
0.4407
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.624%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1667
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.330
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.775
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028331
Reference Citation
The crystal structure and related material properties of Mg14CdNi were obtained from the Materials Project database (MP-ID: mp-1028331, 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_Mg14CdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29048310
_cell_length_b 6.29048260
_cell_length_c 9.87209938
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CdNi
_chemical_formula_sum 'Mg14 Cd1 Ni1'
_cell_volume 338.30475671
_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 0.16306479 0.83153189 0.12500000 1.0
Mg Mg1 1 0.16694063 0.83346981 0.62500000 1.0
Mg Mg2 1 0.66846811 0.33693521 0.12500000 1.0
Mg Mg3 1 0.66653019 0.33305937 0.62500000 1.0
Mg Mg4 1 0.66846811 0.83153189 0.12500000 1.0
Mg Mg5 1 0.66653019 0.83346981 0.62500000 1.0
Mg Mg6 1 0.32731627 0.17268373 0.36647851 1.0
Mg Mg7 1 0.32731627 0.17268373 0.88352149 1.0
Mg Mg8 1 0.32731627 0.65463354 0.36647851 1.0
Mg Mg9 1 0.32731627 0.65463354 0.88352149 1.0
Mg Mg10 1 0.84536646 0.17268373 0.36647851 1.0
Mg Mg11 1 0.84536646 0.17268373 0.88352149 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37667564 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87332436 1.0
Cd Cd14 1 0.16666700 0.33333300 0.62500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
