KMg6Cd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021292 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Cd
MP-ID
mp-1021292
Elements
3
Sites
16
Density
2.3595
g/cm³
Volume
418.52
ų
Cell a
5.3673
Å
Cell b
6.6660
Å
Cell c
11.6976
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.15 | 5.8488 | 26.5 | (0,0,2) |
| 15.30 | 5.7916 | 29.8 | (0,1,1) |
| 16.52 | 5.3673 | 23.4 | (1,0,0) |
| 22.48 | 3.9546 | 24.6 | (1,0,2) |
| 22.59 | 3.9367 | 19.5 | (1,1,1) |
| 26.48 | 3.3657 | 7.4 | (0,1,3) |
| 26.75 | 3.3330 | 7.6 | (0,2,0) |
| 30.57 | 2.9244 | 16.5 | (0,0,4) |
| 30.88 | 2.8958 | 29.9 | (0,2,2) |
| 31.37 | 2.8514 | 10.0 | (1,1,3) |
| 31.60 | 2.8315 | 9.6 | (1,2,0) |
| 33.39 | 2.6837 | 37.1 | (2,0,0) |
| 34.94 | 2.5680 | 49.5 | (1,0,4) |
| 35.22 | 2.5485 | 100.0 | (1,2,2) |
| 36.85 | 2.4392 | 5.9 | (2,0,2) |
| 36.92 | 2.4350 | 7.2 | (2,1,1) |
| 40.88 | 2.2075 | 2.1 | (0,1,5) |
| 41.06 | 2.1982 | 5.2 | (0,2,4) |
| 41.36 | 2.1830 | 1.9 | (0,3,1) |
| 43.11 | 2.0983 | 4.2 | (2,1,3) |
| 43.28 | 2.0903 | 3.9 | (2,2,0) |
| 44.37 | 2.0416 | 4.7 | (1,1,5) |
| 44.54 | 2.0342 | 6.2 | (1,2,4) |
| 44.82 | 2.0221 | 4.6 | (1,3,1) |
Energy Properties
Formation Energy/atom
0.16553
eV/atom
Energy/atom
-1.31875
eV/atom
Energy above Hull
0.1910
eV/atom
Uncorrected Energy
-1.3188
eV/atom
Volume/atom
26.16
ų
c/a Ratio
2.1794
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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 · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.7213
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.310%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2188
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.856
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.621
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021292
Reference Citation
The crystal structure and related material properties of KMg6Cd were obtained from the Materials Project database (MP-ID: mp-1021292, 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_KMg6Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36733500
_cell_length_b 6.66595000
_cell_length_c 11.69758000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Cd
_chemical_formula_sum 'K2 Mg12 Cd2'
_cell_volume 418.52054120
_cell_formula_units_Z 2
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
K K0 1 0.50000000 0.00000000 0.16684500 1.0
K K1 1 0.50000000 0.50000000 0.66684500 1.0
Mg Mg2 1 0.50000000 0.24641600 0.41720800 1.0
Mg Mg3 1 0.50000000 0.75358400 0.41720800 1.0
Mg Mg4 1 0.00000000 0.73915300 0.08056200 1.0
Mg Mg5 1 0.00000000 0.26084700 0.08056200 1.0
Mg Mg6 1 0.00000000 0.00000000 0.34042900 1.0
Mg Mg7 1 0.00000000 0.50000000 0.33322000 1.0
Mg Mg8 1 0.50000000 0.74641600 0.91720800 1.0
Mg Mg9 1 0.50000000 0.25358400 0.91720800 1.0
Mg Mg10 1 0.00000000 0.23915300 0.58056200 1.0
Mg Mg11 1 0.00000000 0.76084700 0.58056200 1.0
Mg Mg12 1 0.00000000 0.50000000 0.84042900 1.0
Mg Mg13 1 0.00000000 0.00000000 0.83322000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.16396200 1.0
Cd Cd15 1 0.50000000 0.00000000 0.66396200 1.0
