CsMg6Cd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016267 · Space group: Amm2 (#38)
Basic Information
Formula
CsMg6Cd
MP-ID
mp-1016267
Elements
3
Sites
16
Density
2.7851
g/cm³
Volume
466.43
ų
Cell a
5.3719
Å
Cell b
7.2106
Å
Cell c
12.0415
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 |
|---|---|---|---|
| 14.32 | 6.1863 | 73.1 | (0,1,1) |
| 14.71 | 6.0208 | 4.4 | (0,0,2) |
| 21.91 | 4.0561 | 34.7 | (1,1,1) |
| 22.18 | 4.0084 | 41.2 | (1,0,2) |
| 24.69 | 3.6053 | 17.1 | (0,2,0) |
| 25.40 | 3.5071 | 1.8 | (0,1,3) |
| 28.86 | 3.0932 | 17.5 | (0,2,2) |
| 29.68 | 3.0104 | 15.8 | (0,0,4) |
| 30.44 | 2.9367 | 35.0 | (1,1,3) |
| 33.36 | 2.6860 | 32.3 | (2,0,0) |
| 33.43 | 2.6806 | 100.0 | (1,2,2) |
| 34.14 | 2.6261 | 34.7 | (1,0,4) |
| 36.47 | 2.4638 | 15.2 | (2,1,1) |
| 38.18 | 2.3571 | 8.1 | (0,3,1) |
| 38.98 | 2.3108 | 7.8 | (0,2,4) |
| 39.45 | 2.2843 | 11.3 | (0,1,5) |
| 41.85 | 2.1584 | 3.1 | (1,3,1) |
| 41.94 | 2.1539 | 8.3 | (2,2,0) |
| 42.59 | 2.1227 | 6.2 | (1,2,4) |
| 43.91 | 2.0621 | 1.0 | (0,3,3) |
| 44.68 | 2.0281 | 10.3 | (2,2,2) |
| 45.18 | 2.0069 | 3.0 | (0,0,6) |
| 45.24 | 2.0042 | 9.6 | (2,0,4) |
| 47.21 | 1.9251 | 12.8 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.28180
eV/atom
Energy/atom
-1.17455
eV/atom
Energy above Hull
0.3072
eV/atom
Uncorrected Energy
-1.1746
eV/atom
Volume/atom
29.15
ų
c/a Ratio
2.2416
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.7174
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.622%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2270
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
C
Score
0.549
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-1016267
Reference Citation
The crystal structure and related material properties of CsMg6Cd were obtained from the Materials Project database (MP-ID: mp-1016267, 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_CsMg6Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37193800
_cell_length_b 7.21064400
_cell_length_c 12.04150500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg6Cd
_chemical_formula_sum 'Cs2 Mg12 Cd2'
_cell_volume 466.42929177
_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
Cs Cs0 1 0.00000000 0.50000000 0.33268500 1.0
Cs Cs1 1 0.00000000 0.00000000 0.83268500 1.0
Mg Mg2 1 0.00000000 0.25334400 0.08149500 1.0
Mg Mg3 1 0.00000000 0.74665600 0.08149500 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83888500 1.0
Mg Mg5 1 0.50000000 0.28289400 0.92829500 1.0
Mg Mg6 1 0.50000000 0.71710600 0.92829500 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66629000 1.0
Mg Mg8 1 0.00000000 0.75334400 0.58149500 1.0
Mg Mg9 1 0.00000000 0.24665600 0.58149500 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33888500 1.0
Mg Mg11 1 0.50000000 0.78289400 0.42829500 1.0
Mg Mg12 1 0.50000000 0.21710600 0.42829500 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16629000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.14255800 1.0
Cd Cd15 1 0.50000000 0.00000000 0.64255800 1.0
