Mg6CdSb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017201 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CdSb
MP-ID
mp-1017201
Elements
3
Sites
16
Density
3.4272
g/cm³
Volume
368.23
ų
Cell a
5.3594
Å
Cell b
6.2027
Å
Cell c
11.0770
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 |
|---|---|---|---|
| 16.00 | 5.5385 | 4.1 | (0,0,2) |
| 16.38 | 5.4120 | 61.6 | (0,1,1) |
| 23.09 | 3.8514 | 40.8 | (1,0,2) |
| 23.36 | 3.8081 | 32.4 | (1,1,1) |
| 28.13 | 3.1727 | 5.1 | (0,1,3) |
| 28.79 | 3.1013 | 12.9 | (0,2,0) |
| 32.33 | 2.7693 | 22.7 | (0,0,4) |
| 32.80 | 2.7302 | 31.5 | (1,1,3) |
| 33.11 | 2.7060 | 10.4 | (0,2,2) |
| 33.44 | 2.6797 | 39.0 | (2,0,0) |
| 36.52 | 2.4602 | 26.8 | (1,0,4) |
| 37.22 | 2.4156 | 100.0 | (1,2,2) |
| 37.28 | 2.4122 | 1.0 | (2,0,2) |
| 37.45 | 2.4015 | 16.0 | (2,1,1) |
| 43.37 | 2.0863 | 9.0 | (0,1,5) |
| 43.83 | 2.0656 | 5.7 | (0,2,4) |
| 44.24 | 2.0472 | 2.9 | (2,1,3) |
| 44.58 | 2.0325 | 4.6 | (0,3,1) |
| 44.69 | 2.0277 | 7.6 | (2,2,0) |
| 47.15 | 1.9274 | 3.7 | (1,2,4) |
| 47.20 | 1.9257 | 15.3 | (2,0,4) |
| 47.77 | 1.9041 | 7.2 | (2,2,2) |
| 47.87 | 1.9004 | 5.2 | (1,3,1) |
| 49.36 | 1.8462 | 1.6 | (0,0,6) |
Energy Properties
Formation Energy/atom
-0.06746
eV/atom
Energy/atom
-1.92644
eV/atom
Energy above Hull
0.0918
eV/atom
Uncorrected Energy
-1.9024
eV/atom
Volume/atom
23.01
ų
c/a Ratio
2.0668
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
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
0.2946
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.445%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2587
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.261
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
A
Score
0.727
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-1017201
Reference Citation
The crystal structure and related material properties of Mg6CdSb were obtained from the Materials Project database (MP-ID: mp-1017201, 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_Mg6CdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35942000
_cell_length_b 6.20268900
_cell_length_c 11.07701300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdSb
_chemical_formula_sum 'Mg12 Cd2 Sb2'
_cell_volume 368.23109923
_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
Mg Mg0 1 0.00000000 0.25328200 0.08873800 1.0
Mg Mg1 1 0.00000000 0.74671800 0.08873800 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33214500 1.0
Mg Mg3 1 0.50000000 0.74761200 0.40949400 1.0
Mg Mg4 1 0.50000000 0.25238800 0.40949400 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16646000 1.0
Mg Mg6 1 0.00000000 0.75328200 0.58873800 1.0
Mg Mg7 1 0.00000000 0.24671800 0.58873800 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83214500 1.0
Mg Mg9 1 0.50000000 0.24761200 0.90949400 1.0
Mg Mg10 1 0.50000000 0.75238800 0.90949400 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66646000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.35349200 1.0
Cd Cd13 1 0.00000000 0.00000000 0.85349200 1.0
Sb Sb14 1 0.50000000 0.50000000 0.15144000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.65144000 1.0
