Basic Information
Formula
Mg6CdNi
MP-ID
mp-1021760
Elements
3
Sites
16
Density
3.2786
g/cm³
Volume
321.04
ų
Cell a
4.9063
Å
Cell b
6.1411
Å
Cell c
10.6552
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 |
|---|---|---|---|
| 16.64 | 5.3276 | 13.0 | (0,0,2) |
| 16.66 | 5.3207 | 60.2 | (0,1,1) |
| 18.08 | 4.9063 | 4.7 | (1,0,0) |
| 24.67 | 3.6091 | 25.5 | (1,0,2) |
| 24.68 | 3.6069 | 23.0 | (1,1,1) |
| 29.04 | 3.0745 | 3.2 | (0,1,3) |
| 29.08 | 3.0706 | 10.4 | (0,2,0) |
| 33.65 | 2.6638 | 14.7 | (0,0,4) |
| 33.69 | 2.6603 | 22.7 | (0,2,2) |
| 34.42 | 2.6053 | 25.8 | (1,1,3) |
| 34.46 | 2.6028 | 2.0 | (1,2,0) |
| 36.63 | 2.4532 | 37.3 | (2,0,0) |
| 38.45 | 2.3410 | 45.4 | (1,0,4) |
| 38.49 | 2.3387 | 100.0 | (1,2,2) |
| 40.48 | 2.2283 | 2.8 | (2,0,2) |
| 40.49 | 2.2278 | 13.0 | (2,1,1) |
| 45.03 | 2.0133 | 5.6 | (0,1,5) |
| 45.06 | 2.0121 | 2.7 | (0,2,4) |
| 45.10 | 2.0103 | 4.2 | (0,3,1) |
| 47.41 | 1.9176 | 1.6 | (2,1,3) |
| 47.44 | 1.9166 | 5.2 | (2,2,0) |
| 48.90 | 1.8626 | 2.5 | (1,1,5) |
| 48.93 | 1.8617 | 7.2 | (1,2,4) |
| 48.97 | 1.8602 | 4.1 | (1,3,1) |
Energy Properties
Formation Energy/atom
0.02711
eV/atom
Energy/atom
-2.03826
eV/atom
Energy above Hull
0.1099
eV/atom
Uncorrected Energy
-2.0383
eV/atom
Volume/atom
20.07
ų
c/a Ratio
2.1717
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.715
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-1021760
Reference Citation
The crystal structure and related material properties of Mg6CdNi were obtained from the Materials Project database (MP-ID: mp-1021760, 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_Mg6CdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90633500
_cell_length_b 6.14109400
_cell_length_c 10.65515200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdNi
_chemical_formula_sum 'Mg12 Cd2 Ni2'
_cell_volume 321.04254731
_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 0.75016900 0.08401200 1.0
Mg Mg1 1 0.00000000 0.24983100 0.08401200 1.0
Mg Mg2 1 0.00000000 0.00000000 0.33314600 1.0
Mg Mg3 1 0.50000000 0.26302700 0.40981400 1.0
Mg Mg4 1 0.50000000 0.73697300 0.40981400 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16726700 1.0
Mg Mg6 1 0.00000000 0.25016900 0.58401200 1.0
Mg Mg7 1 0.00000000 0.74983100 0.58401200 1.0
Mg Mg8 1 0.00000000 0.50000000 0.83314600 1.0
Mg Mg9 1 0.50000000 0.76302700 0.90981400 1.0
Mg Mg10 1 0.50000000 0.23697300 0.90981400 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66726700 1.0
Cd Cd12 1 0.50000000 0.50000000 0.16957200 1.0
Cd Cd13 1 0.50000000 0.00000000 0.66957200 1.0
Ni Ni14 1 0.00000000 0.50000000 0.34236200 1.0
Ni Ni15 1 0.00000000 0.00000000 0.84236200 1.0
