Mg6CdC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017221 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6CdC
MP-ID
mp-1017221
Elements
3
Sites
16
Density
2.8526
g/cm³
Volume
314.64
ų
Cell a
3.5590
Å
Cell b
8.7121
Å
Cell c
10.1475
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 |
|---|---|---|---|
| 13.39 | 6.6101 | 75.1 | (0,1,1) |
| 17.48 | 5.0738 | 13.1 | (0,0,2) |
| 20.39 | 4.3561 | 20.9 | (0,2,0) |
| 25.02 | 3.5590 | 6.8 | (1,0,0) |
| 26.98 | 3.3051 | 16.9 | (0,2,2) |
| 28.30 | 3.1532 | 11.1 | (0,1,3) |
| 28.48 | 3.1337 | 56.7 | (1,1,1) |
| 30.69 | 2.9137 | 5.7 | (1,0,2) |
| 32.06 | 2.7920 | 35.2 | (0,3,1) |
| 32.49 | 2.7561 | 2.8 | (1,2,0) |
| 35.38 | 2.5369 | 31.1 | (0,0,4) |
| 37.12 | 2.4218 | 100.0 | (1,2,2) |
| 38.13 | 2.3601 | 44.4 | (1,1,3) |
| 40.96 | 2.2034 | 15.3 | (0,3,3) |
| 41.09 | 2.1967 | 3.3 | (1,3,1) |
| 41.18 | 2.1922 | 3.6 | (0,2,4) |
| 41.46 | 2.1780 | 12.5 | (0,4,0) |
| 43.82 | 2.0658 | 2.0 | (1,0,4) |
| 45.91 | 1.9766 | 7.2 | (0,1,5) |
| 48.60 | 1.8734 | 6.4 | (1,3,3) |
| 48.79 | 1.8665 | 1.1 | (1,2,4) |
| 49.04 | 1.8578 | 8.6 | (1,4,0) |
| 51.34 | 1.7795 | 12.7 | (2,0,0) |
| 52.45 | 1.7445 | 12.4 | (1,4,2) |
Energy Properties
Formation Energy/atom
0.31104
eV/atom
Energy/atom
-2.18569
eV/atom
Energy above Hull
0.3365
eV/atom
Uncorrected Energy
-2.1857
eV/atom
Volume/atom
19.66
ų
c/a Ratio
2.8512
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0055
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.125
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
0.3438
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.306%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4114
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.134
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
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-1017221
Reference Citation
The crystal structure and related material properties of Mg6CdC were obtained from the Materials Project database (MP-ID: mp-1017221, 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_Mg6CdC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55899800
_cell_length_b 8.71209900
_cell_length_c 10.14752100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdC
_chemical_formula_sum 'Mg12 Cd2 C2'
_cell_volume 314.63751588
_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 0.50000000 0.75739700 0.85368200 1.0
Mg Mg1 1 0.50000000 0.24260300 0.85368200 1.0
Mg Mg2 1 0.00000000 0.66520300 0.11730200 1.0
Mg Mg3 1 0.00000000 0.33479700 0.11730200 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83697200 1.0
Mg Mg5 1 0.00000000 0.50000000 0.37591600 1.0
Mg Mg6 1 0.50000000 0.25739700 0.35368200 1.0
Mg Mg7 1 0.50000000 0.74260300 0.35368200 1.0
Mg Mg8 1 0.00000000 0.16520300 0.61730200 1.0
Mg Mg9 1 0.00000000 0.83479700 0.61730200 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33697200 1.0
Mg Mg11 1 0.00000000 0.00000000 0.87591600 1.0
Cd Cd12 1 0.50000000 0.50000000 0.61026600 1.0
Cd Cd13 1 0.50000000 0.00000000 0.11026600 1.0
C C14 1 0.50000000 0.50000000 0.23487200 1.0
C C15 1 0.50000000 0.00000000 0.73487200 1.0
