CsMg6Cd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016273 · Space group: Amm2 (#38)
Basic Information
Formula
CsMg6Cd
MP-ID
mp-1016273
Elements
3
Sites
16
Density
2.8134
g/cm³
Volume
461.73
ų
Cell a
5.4432
Å
Cell b
6.9576
Å
Cell c
12.1919
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 |
|---|---|---|---|
| 14.53 | 6.0960 | 50.1 | (0,0,2) |
| 16.28 | 5.4432 | 43.2 | (1,0,0) |
| 21.89 | 4.0602 | 48.4 | (1,0,2) |
| 21.98 | 4.0444 | 1.4 | (1,1,1) |
| 25.61 | 3.4788 | 15.5 | (0,2,0) |
| 29.30 | 3.0480 | 20.2 | (0,0,4) |
| 29.56 | 3.0214 | 37.6 | (0,2,2) |
| 30.50 | 2.9313 | 18.8 | (1,2,0) |
| 32.91 | 2.7216 | 33.8 | (2,0,0) |
| 33.70 | 2.6594 | 49.5 | (1,0,4) |
| 33.93 | 2.6417 | 100.0 | (1,2,2) |
| 36.14 | 2.4852 | 11.0 | (2,0,2) |
| 39.30 | 2.2925 | 11.6 | (0,2,4) |
| 42.16 | 2.1436 | 8.1 | (2,2,0) |
| 42.80 | 2.1128 | 12.3 | (1,2,4) |
| 44.59 | 2.0320 | 3.2 | (0,0,6) |
| 44.64 | 2.0301 | 12.5 | (2,0,4) |
| 44.82 | 2.0222 | 23.4 | (2,2,2) |
| 47.78 | 1.9037 | 5.9 | (1,0,6) |
| 50.29 | 1.8144 | 2.3 | (3,0,0) |
| 52.13 | 1.7546 | 16.6 | (0,2,6) |
| 52.17 | 1.7534 | 10.0 | (2,2,4) |
| 52.62 | 1.7394 | 8.1 | (0,4,0) |
| 52.63 | 1.7390 | 4.4 | (3,0,2) |
Energy Properties
Formation Energy/atom
0.29087
eV/atom
Energy/atom
-1.16548
eV/atom
Energy above Hull
0.3163
eV/atom
Uncorrected Energy
-1.1655
eV/atom
Volume/atom
28.86
ų
c/a Ratio
2.2398
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
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-1016273
Reference Citation
The crystal structure and related material properties of CsMg6Cd were obtained from the Materials Project database (MP-ID: mp-1016273, 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 5.44321200
_cell_length_b 6.95763400
_cell_length_c 12.19194000
_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 461.73165061
_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 0.50000000 0.00000000 0.16694100 1.0
Cs Cs1 1 0.50000000 0.50000000 0.66694100 1.0
Mg Mg2 1 0.50000000 0.24365600 0.41782100 1.0
Mg Mg3 1 0.50000000 0.75634400 0.41782100 1.0
Mg Mg4 1 0.00000000 0.72449100 0.07526800 1.0
Mg Mg5 1 0.00000000 0.27550900 0.07526800 1.0
Mg Mg6 1 0.00000000 0.00000000 0.35091700 1.0
Mg Mg7 1 0.00000000 0.50000000 0.33368900 1.0
Mg Mg8 1 0.50000000 0.74365600 0.91782100 1.0
Mg Mg9 1 0.50000000 0.25634400 0.91782100 1.0
Mg Mg10 1 0.00000000 0.22449100 0.57526800 1.0
Mg Mg11 1 0.00000000 0.77550900 0.57526800 1.0
Mg Mg12 1 0.00000000 0.50000000 0.85091700 1.0
Mg Mg13 1 0.00000000 0.00000000 0.83368900 1.0
Cd Cd14 1 0.50000000 0.50000000 0.16227100 1.0
Cd Cd15 1 0.50000000 0.00000000 0.66227100 1.0
