Mg6NbCd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016606 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6NbCd
MP-ID
mp-1016606
Elements
3
Sites
16
Density
3.4299
g/cm³
Volume
340.00
ų
Cell a
4.9641
Å
Cell b
6.2653
Å
Cell c
10.9322
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 |
|---|---|---|---|
| 16.22 | 5.4661 | 51.7 | (0,0,2) |
| 17.87 | 4.9641 | 39.5 | (1,0,0) |
| 24.22 | 3.6748 | 36.6 | (1,0,2) |
| 24.28 | 3.6656 | 1.6 | (1,1,1) |
| 28.49 | 3.1326 | 12.9 | (0,2,0) |
| 32.77 | 2.7331 | 18.0 | (0,0,4) |
| 32.96 | 2.7179 | 36.5 | (0,2,2) |
| 33.84 | 2.6492 | 16.1 | (1,2,0) |
| 36.19 | 2.4820 | 35.6 | (2,0,0) |
| 37.57 | 2.3942 | 51.3 | (1,0,4) |
| 37.73 | 2.3840 | 100.0 | (1,2,2) |
| 39.89 | 2.2600 | 10.8 | (2,0,2) |
| 43.97 | 2.0594 | 6.9 | (0,2,4) |
| 46.69 | 1.9454 | 6.5 | (2,2,0) |
| 47.82 | 1.9022 | 13.2 | (1,2,4) |
| 49.61 | 1.8374 | 10.8 | (2,0,4) |
| 49.75 | 1.8328 | 22.1 | (2,2,2) |
| 50.06 | 1.8220 | 2.6 | (0,0,6) |
| 53.58 | 1.7105 | 4.3 | (1,0,6) |
| 55.54 | 1.6547 | 1.9 | (3,0,0) |
| 58.21 | 1.5849 | 5.9 | (2,2,4) |
| 58.26 | 1.5837 | 3.1 | (3,0,2) |
| 58.61 | 1.5750 | 16.5 | (0,2,6) |
| 58.97 | 1.5663 | 8.1 | (0,4,0) |
Energy Properties
Formation Energy/atom
0.14941
eV/atom
Energy/atom
-2.45610
eV/atom
Energy above Hull
0.1749
eV/atom
Uncorrected Energy
-2.4561
eV/atom
Volume/atom
21.25
ų
c/a Ratio
2.2023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1640
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000480
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
0.8807
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.268%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1468
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.710
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
0.672
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-1016606
Reference Citation
The crystal structure and related material properties of Mg6NbCd were obtained from the Materials Project database (MP-ID: mp-1016606, 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_Mg6NbCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96406400
_cell_length_b 6.26524800
_cell_length_c 10.93220600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NbCd
_chemical_formula_sum 'Mg12 Nb2 Cd2'
_cell_volume 340.00354509
_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 0.74723500 0.91761900 1.0
Mg Mg1 1 0.50000000 0.25276500 0.91761900 1.0
Mg Mg2 1 0.00000000 0.26058200 0.58634600 1.0
Mg Mg3 1 0.00000000 0.73941800 0.58634600 1.0
Mg Mg4 1 0.00000000 0.50000000 0.82579200 1.0
Mg Mg5 1 0.00000000 0.00000000 0.83255500 1.0
Mg Mg6 1 0.50000000 0.24723500 0.41761900 1.0
Mg Mg7 1 0.50000000 0.75276500 0.41761900 1.0
Mg Mg8 1 0.00000000 0.76058200 0.08634600 1.0
Mg Mg9 1 0.00000000 0.23941800 0.08634600 1.0
Mg Mg10 1 0.00000000 0.00000000 0.32579200 1.0
Mg Mg11 1 0.00000000 0.50000000 0.33255500 1.0
Nb Nb12 1 0.50000000 0.50000000 0.66798900 1.0
Nb Nb13 1 0.50000000 0.00000000 0.16798900 1.0
Cd Cd14 1 0.50000000 0.00000000 0.66572800 1.0
Cd Cd15 1 0.50000000 0.50000000 0.16572800 1.0
