Mg6TiCd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021361 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6TiCd
MP-ID
mp-1021361
Elements
3
Sites
16
Density
2.9420
g/cm³
Volume
345.55
ų
Cell a
4.9744
Å
Cell b
6.3451
Å
Cell c
10.9479
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 |
|---|---|---|---|
| 16.15 | 5.4898 | 58.3 | (0,1,1) |
| 16.19 | 5.4740 | 17.6 | (0,0,2) |
| 17.83 | 4.9744 | 9.2 | (1,0,0) |
| 24.14 | 3.6862 | 25.6 | (1,1,1) |
| 24.18 | 3.6814 | 21.5 | (1,0,2) |
| 28.13 | 3.1726 | 8.9 | (0,2,0) |
| 28.21 | 3.1634 | 6.4 | (0,1,3) |
| 32.62 | 2.7449 | 29.5 | (0,2,2) |
| 32.72 | 2.7370 | 12.3 | (0,0,4) |
| 33.50 | 2.6749 | 4.1 | (1,2,0) |
| 33.57 | 2.6694 | 22.1 | (1,1,3) |
| 36.11 | 2.4872 | 37.2 | (2,0,0) |
| 37.42 | 2.4033 | 100.0 | (1,2,2) |
| 37.51 | 2.3980 | 52.6 | (1,0,4) |
| 39.79 | 2.2655 | 12.0 | (2,1,1) |
| 39.81 | 2.2644 | 3.8 | (2,0,2) |
| 43.58 | 2.0766 | 4.3 | (0,3,1) |
| 43.68 | 2.0724 | 2.7 | (0,2,4) |
| 43.73 | 2.0698 | 3.9 | (0,1,5) |
| 46.39 | 1.9574 | 4.3 | (2,2,0) |
| 46.44 | 1.9552 | 3.4 | (2,1,3) |
| 47.44 | 1.9164 | 4.5 | (1,3,1) |
| 47.53 | 1.9130 | 7.1 | (1,2,4) |
| 47.58 | 1.9110 | 5.2 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.09543
eV/atom
Energy/atom
-2.23436
eV/atom
Energy above Hull
0.1209
eV/atom
Uncorrected Energy
-2.2344
eV/atom
Volume/atom
21.60
ų
c/a Ratio
2.2009
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
3.1282
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.095%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1373
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.973
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.708
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-1021361
Reference Citation
The crystal structure and related material properties of Mg6TiCd were obtained from the Materials Project database (MP-ID: mp-1021361, 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_Mg6TiCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97437900
_cell_length_b 6.34512600
_cell_length_c 10.94793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiCd
_chemical_formula_sum 'Mg12 Ti2 Cd2'
_cell_volume 345.55034600
_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 0.25201200 0.08222600 1.0
Mg Mg1 1 0.00000000 0.74798800 0.08222600 1.0
Mg Mg2 1 0.00000000 0.50000000 0.83472700 1.0
Mg Mg3 1 0.50000000 0.24480900 0.91474700 1.0
Mg Mg4 1 0.50000000 0.75519100 0.91474700 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66703700 1.0
Mg Mg6 1 0.00000000 0.75201200 0.58222600 1.0
Mg Mg7 1 0.00000000 0.24798800 0.58222600 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33472700 1.0
Mg Mg9 1 0.50000000 0.74480900 0.41474700 1.0
Mg Mg10 1 0.50000000 0.25519100 0.41474700 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16703700 1.0
Ti Ti12 1 0.00000000 0.50000000 0.33257900 1.0
Ti Ti13 1 0.00000000 0.00000000 0.83257900 1.0
Cd Cd14 1 0.50000000 0.50000000 0.17171000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.67171000 1.0
