KMg6Cd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021298 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Cd
MP-ID
mp-1021298
Elements
3
Sites
16
Density
2.3536
g/cm³
Volume
419.57
ų
Cell a
5.3358
Å
Cell b
6.7833
Å
Cell c
11.5923
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 |
|---|---|---|---|
| 15.13 | 5.8546 | 49.8 | (0,1,1) |
| 15.29 | 5.7961 | 15.5 | (0,0,2) |
| 16.61 | 5.3358 | 10.9 | (1,0,0) |
| 22.55 | 3.9437 | 28.2 | (1,1,1) |
| 22.65 | 3.9257 | 21.1 | (1,0,2) |
| 26.28 | 3.3916 | 7.9 | (0,2,0) |
| 26.55 | 3.3575 | 7.2 | (0,1,3) |
| 30.54 | 2.9273 | 25.0 | (0,2,2) |
| 30.85 | 2.8981 | 14.9 | (0,0,4) |
| 31.25 | 2.8623 | 5.1 | (1,2,0) |
| 31.48 | 2.8418 | 19.0 | (1,1,3) |
| 33.59 | 2.6679 | 36.0 | (2,0,0) |
| 34.96 | 2.5665 | 100.0 | (1,2,2) |
| 35.24 | 2.5467 | 44.5 | (1,0,4) |
| 37.03 | 2.4277 | 11.0 | (2,1,1) |
| 37.10 | 2.4235 | 3.7 | (2,0,2) |
| 40.65 | 2.2193 | 4.0 | (0,3,1) |
| 40.96 | 2.2033 | 3.9 | (0,2,4) |
| 41.15 | 2.1939 | 4.4 | (0,1,5) |
| 43.14 | 2.0969 | 3.9 | (2,2,0) |
| 43.32 | 2.0888 | 4.0 | (2,1,3) |
| 44.20 | 2.0491 | 4.8 | (1,3,1) |
| 44.49 | 2.0365 | 6.0 | (1,2,4) |
| 44.66 | 2.0290 | 5.0 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.16446
eV/atom
Energy/atom
-1.31981
eV/atom
Energy above Hull
0.1899
eV/atom
Uncorrected Energy
-1.3198
eV/atom
Volume/atom
26.22
ų
c/a Ratio
2.1725
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
0.622
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-1021298
Reference Citation
The crystal structure and related material properties of KMg6Cd were obtained from the Materials Project database (MP-ID: mp-1021298, 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 5.33582600
_cell_length_b 6.78325800
_cell_length_c 11.59225900
_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 419.57351910
_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 0.00000000 0.50000000 0.33158000 1.0
K K1 1 0.00000000 0.00000000 0.83158000 1.0
Mg Mg2 1 0.00000000 0.25359000 0.08201700 1.0
Mg Mg3 1 0.00000000 0.74641000 0.08201700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83673200 1.0
Mg Mg5 1 0.50000000 0.26511600 0.92201500 1.0
Mg Mg6 1 0.50000000 0.73488400 0.92201500 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66693200 1.0
Mg Mg8 1 0.00000000 0.75359000 0.58201700 1.0
Mg Mg9 1 0.00000000 0.24641000 0.58201700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33673200 1.0
Mg Mg11 1 0.50000000 0.76511600 0.42201500 1.0
Mg Mg12 1 0.50000000 0.23488400 0.42201500 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16693200 1.0
Cd Cd14 1 0.50000000 0.50000000 0.15669000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.65669000 1.0
