Basic Information
Formula
Mg14CrCd
MP-ID
mp-1026496
Elements
3
Sites
16
Density
2.3791
g/cm³
Volume
352.25
ų
Cell a
6.3157
Å
Cell b
6.3157
Å
Cell c
10.1970
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 |
|---|---|---|---|
| 8.67 | 10.1970 | 11.5 | (0,0,0,1) |
| 16.21 | 5.4696 | 40.1 | (1,0,-1,0) |
| 17.39 | 5.0985 | 11.0 | (0,0,0,2) |
| 18.41 | 4.8200 | 14.6 | (1,0,-1,1) |
| 23.86 | 3.7295 | 30.2 | (1,0,-1,2) |
| 26.22 | 3.3990 | 1.2 | (0,0,0,3) |
| 28.26 | 3.1579 | 10.3 | (2,-1,-1,0) |
| 29.61 | 3.0165 | 4.9 | (2,-1,-1,1) |
| 30.98 | 2.8870 | 4.4 | (1,0,-1,3) |
| 32.75 | 2.7348 | 40.7 | (2,0,-2,0) |
| 33.38 | 2.6846 | 4.4 | (2,-1,-1,2) |
| 33.38 | 2.6846 | 8.8 | (1,1,-2,2) |
| 33.94 | 2.6414 | 2.3 | (2,0,-2,1) |
| 33.94 | 2.6414 | 1.2 | (0,2,-2,1) |
| 35.20 | 2.5493 | 38.7 | (0,0,0,4) |
| 37.31 | 2.4100 | 100.0 | (2,0,-2,2) |
| 37.31 | 2.4100 | 50.0 | (0,2,-2,2) |
| 38.93 | 2.3135 | 2.2 | (2,-1,-1,3) |
| 38.98 | 2.3106 | 5.9 | (1,0,-1,4) |
| 38.98 | 2.3106 | 2.9 | (0,1,-1,4) |
| 42.42 | 2.1307 | 1.7 | (2,0,-2,3) |
| 43.79 | 2.0673 | 5.5 | (3,-1,-2,0) |
| 44.73 | 2.0261 | 3.2 | (3,-1,-2,1) |
| 45.74 | 1.9836 | 5.2 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.08148
eV/atom
Energy/atom
-2.00850
eV/atom
Energy above Hull
0.0942
eV/atom
Uncorrected Energy
-2.0085
eV/atom
Volume/atom
22.02
ų
c/a Ratio
1.6146
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.1584
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011810
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
0.6312
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.021%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1208
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.988
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-1026496
Reference Citation
The crystal structure and related material properties of Mg14CrCd were obtained from the Materials Project database (MP-ID: mp-1026496, 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_Mg14CrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31570903
_cell_length_b 6.31570853
_cell_length_c 10.19701968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CrCd
_chemical_formula_sum 'Mg14 Cr1 Cd1'
_cell_volume 352.24762198
_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 0.16735540 0.83367720 0.12500000 1.0
Mg Mg1 1 0.16568306 0.83284103 0.62500000 1.0
Mg Mg2 1 0.66632280 0.33264460 0.12500000 1.0
Mg Mg3 1 0.66715897 0.33431694 0.62500000 1.0
Mg Mg4 1 0.66632280 0.83367720 0.12500000 1.0
Mg Mg5 1 0.66715897 0.83284103 0.62500000 1.0
Mg Mg6 1 0.33126897 0.16873103 0.37354234 1.0
Mg Mg7 1 0.33126897 0.16873103 0.87645766 1.0
Mg Mg8 1 0.33126897 0.66253894 0.37354234 1.0
Mg Mg9 1 0.33126897 0.66253894 0.87645766 1.0
Mg Mg10 1 0.83746106 0.16873103 0.37354234 1.0
Mg Mg11 1 0.83746106 0.16873103 0.87645766 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37528914 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87471086 1.0
Cr Cr14 1 0.16666700 0.33333300 0.12500000 1.0
Cd Cd15 1 0.16666700 0.33333300 0.62500000 1.0
