Na6MgCd32
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294409 · Space group: Pm-3 (#200)
Basic Information
Formula
Na6MgCd32
MP-ID
mp-3294409
Elements
3
Sites
39
Density
7.0286
g/cm³
Volume
888.17
ų
Cell a
9.6124
Å
Cell b
9.6124
Å
Cell c
9.6124
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 9.20 | 9.6124 | 1.1 | (1,0,0) |
| 13.03 | 6.7970 | 11.4 | (1,1,0) |
| 15.97 | 5.5497 | 2.8 | (1,1,1) |
| 18.46 | 4.8062 | 4.6 | (2,0,0) |
| 20.66 | 4.2988 | 29.8 | (2,1,0) |
| 22.66 | 3.9243 | 10.2 | (2,1,1) |
| 27.84 | 3.2041 | 5.0 | (3,0,0) |
| 29.38 | 3.0397 | 1.4 | (3,1,0) |
| 30.85 | 2.8983 | 1.9 | (3,1,1) |
| 32.26 | 2.7749 | 24.8 | (2,2,2) |
| 33.62 | 2.6660 | 16.2 | (3,2,0) |
| 34.93 | 2.5690 | 47.1 | (3,2,1) |
| 37.42 | 2.4031 | 39.2 | (4,0,0) |
| 38.62 | 2.3314 | 100.0 | (3,2,2) |
| 39.79 | 2.2657 | 12.7 | (3,3,0) |
| 42.04 | 2.1494 | 17.8 | (4,2,0) |
| 43.13 | 2.0976 | 6.2 | (4,2,1) |
| 46.27 | 1.9621 | 1.1 | (4,2,2) |
| 47.28 | 1.9225 | 9.3 | (4,3,0) |
| 48.28 | 1.8852 | 2.5 | (5,1,0) |
| 49.26 | 1.8499 | 1.6 | (5,1,1) |
| 51.18 | 1.7850 | 3.2 | (5,2,0) |
| 52.12 | 1.7550 | 1.3 | (5,2,1) |
| 53.96 | 1.6993 | 4.1 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.10155
eV/atom
Energy/atom
-17.25319
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2532
eV/atom
Volume/atom
22.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5855
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.821
Element Family
4d-TM
Solute Fraction
0.179
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5442
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.5247
J/mol·K
Ω Parameter
0.1497
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.051%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2766
smaller = more stable mixing
VEC
10.051
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.182
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4954
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Cd-rich Multi-Component
Matrix Element
Cd · 0.821
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294409
Reference Citation
The crystal structure and related material properties of Na6MgCd32 were obtained from the Materials Project database (MP-ID: mp-3294409, 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_Na6MgCd32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61241152
_cell_length_b 9.61241152
_cell_length_c 9.61241152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6MgCd32
_chemical_formula_sum 'Na6 Mg1 Cd32'
_cell_volume 888.17197514
_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
Na Na0 1 0.20082067 0.00000000 0.50000000 1.0
Na Na1 1 0.79917933 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.20082067 0.00000000 1.0
Na Na3 1 0.50000000 0.79917933 0.00000000 1.0
Na Na4 1 0.00000000 0.50000000 0.20082067 1.0
Na Na5 1 0.00000000 0.50000000 0.79917933 1.0
Mg Mg6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.33937368 0.50000000 0.00000000 1.0
Cd Cd8 1 0.66062632 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.33937368 0.50000000 1.0
Cd Cd10 1 0.00000000 0.66062632 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.33937368 1.0
Cd Cd12 1 0.50000000 0.00000000 0.66062632 1.0
Cd Cd13 1 0.28166417 0.28166417 0.28166417 1.0
Cd Cd14 1 0.71833583 0.71833583 0.71833583 1.0
Cd Cd15 1 0.71833583 0.71833583 0.28166417 1.0
Cd Cd16 1 0.71833583 0.28166417 0.71833583 1.0
Cd Cd17 1 0.28166417 0.28166417 0.71833583 1.0
Cd Cd18 1 0.28166417 0.71833583 0.28166417 1.0
Cd Cd19 1 0.28166417 0.71833583 0.71833583 1.0
Cd Cd20 1 0.71833583 0.28166417 0.28166417 1.0
Cd Cd21 1 0.26666738 0.50000000 0.50000000 1.0
Cd Cd22 1 0.73333262 0.50000000 0.50000000 1.0
Cd Cd23 1 0.50000000 0.26666738 0.50000000 1.0
Cd Cd24 1 0.50000000 0.73333262 0.50000000 1.0
Cd Cd25 1 0.50000000 0.50000000 0.26666738 1.0
Cd Cd26 1 0.50000000 0.50000000 0.73333262 1.0
Cd Cd27 1 0.00000000 0.15468622 0.26700957 1.0
Cd Cd28 1 0.00000000 0.84531378 0.73299043 1.0
Cd Cd29 1 0.00000000 0.84531378 0.26700957 1.0
Cd Cd30 1 0.00000000 0.15468622 0.73299043 1.0
Cd Cd31 1 0.26700957 0.00000000 0.15468622 1.0
Cd Cd32 1 0.73299043 0.00000000 0.84531378 1.0
Cd Cd33 1 0.26700957 0.00000000 0.84531378 1.0
Cd Cd34 1 0.73299043 0.00000000 0.15468622 1.0
Cd Cd35 1 0.15468622 0.26700957 0.00000000 1.0
Cd Cd36 1 0.84531378 0.73299043 0.00000000 1.0
Cd Cd37 1 0.15468622 0.73299043 0.00000000 1.0
Cd Cd38 1 0.84531378 0.26700957 0.00000000 1.0
