Mg14CdB
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1026485 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14CdB
MP-ID
mp-1026485
Elements
3
Sites
16
Density
2.2467
g/cm³
Volume
342.57
ų
Cell a
6.2317
Å
Cell b
6.2317
Å
Cell c
10.1861
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 |
|---|---|---|---|
| 8.68 | 10.1861 | 27.8 | (0,0,0,1) |
| 16.43 | 5.3968 | 13.3 | (1,0,-1,0) |
| 17.41 | 5.0931 | 3.5 | (0,0,0,2) |
| 18.61 | 4.7688 | 24.2 | (1,0,-1,1) |
| 18.61 | 4.7688 | 12.1 | (0,1,-1,1) |
| 24.03 | 3.7041 | 8.5 | (1,0,-1,2) |
| 26.25 | 3.3954 | 4.0 | (0,0,0,3) |
| 28.65 | 3.1158 | 3.1 | (2,-1,-1,0) |
| 29.99 | 2.9796 | 12.8 | (2,-1,-1,1) |
| 31.12 | 2.8739 | 12.2 | (1,0,-1,3) |
| 33.20 | 2.6984 | 25.4 | (2,0,-2,0) |
| 33.72 | 2.6579 | 3.9 | (2,-1,-1,2) |
| 34.38 | 2.6084 | 9.0 | (2,0,-2,1) |
| 35.24 | 2.5465 | 26.6 | (0,0,0,4) |
| 37.73 | 2.3844 | 100.0 | (2,0,-2,2) |
| 39.11 | 2.3030 | 2.9 | (1,0,-1,4) |
| 39.24 | 2.2957 | 1.6 | (2,-1,-1,3) |
| 39.24 | 2.2957 | 3.2 | (1,1,-2,3) |
| 42.81 | 2.1125 | 3.9 | (2,0,-2,3) |
| 44.41 | 2.0398 | 1.4 | (3,-1,-2,0) |
| 45.34 | 2.0001 | 2.5 | (3,-1,-2,1) |
| 45.34 | 2.0001 | 5.0 | (2,1,-3,1) |
| 46.03 | 1.9718 | 1.1 | (1,1,-2,4) |
| 47.72 | 1.9059 | 2.8 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.18969
eV/atom
Energy/atom
-1.71443
eV/atom
Energy above Hull
0.2137
eV/atom
Uncorrected Energy
-1.7144
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.6346
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
0.063
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
0.3715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.924%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1937
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.283
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.680
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-1026485
Reference Citation
The crystal structure and related material properties of Mg14CdB were obtained from the Materials Project database (MP-ID: mp-1026485, 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_Mg14CdB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23167330
_cell_length_b 6.23167282
_cell_length_c 10.18609345
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CdB
_chemical_formula_sum 'Mg14 Cd1 B1'
_cell_volume 342.56863507
_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 0.16731890 0.83365895 0.12500000 1.0
Mg Mg1 1 0.16346560 0.83173230 0.62500000 1.0
Mg Mg2 1 0.66634105 0.33268110 0.12500000 1.0
Mg Mg3 1 0.66826770 0.33653440 0.62500000 1.0
Mg Mg4 1 0.66634105 0.83365895 0.12500000 1.0
Mg Mg5 1 0.66826770 0.83173230 0.62500000 1.0
Mg Mg6 1 0.32927672 0.17072328 0.38274685 1.0
Mg Mg7 1 0.32927672 0.17072328 0.86725315 1.0
Mg Mg8 1 0.32927672 0.65855444 0.38274685 1.0
Mg Mg9 1 0.32927672 0.65855444 0.86725315 1.0
Mg Mg10 1 0.84144556 0.17072328 0.38274685 1.0
Mg Mg11 1 0.84144556 0.17072328 0.86725315 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37268924 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87731076 1.0
Cd Cd14 1 0.16666700 0.33333300 0.12500000 1.0
B B15 1 0.16666700 0.33333300 0.62500000 1.0
