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Mg6Cd8Ni

Alexandria ALEX

Alex-ID: agm072141392 · Space group: R-3 (#148)

Basic Information

Formula
Mg6Cd8Ni
Alex-ID
agm072141392
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
330.82
ų
Cell a
7.2594
Å
Cell b
7.2594
Å
Cell c
7.2594
Å
α angle
70.85
°
β angle
70.85
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Cd8Ni
Mg
6.00 · 40.0%
Cd
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.0076
eV/atom
Corrected total energy
-22.6261
eV
Raw total energy
-22.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

MgCd3 MgCd MgNi2

Computed at

2024-10-06 17:14:20.962452

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072141392).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072141392
data_agm072141392
_cell_length_a     7.25942
_cell_length_b     7.25942
_cell_length_c     7.25942
_cell_angle_alpha  70.85081
_cell_angle_beta   70.85081
_cell_angle_gamma  70.85081
_cell_volume       330.82175
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.82394 0.55724 0.37741 1.00000
  Mg2 Mg 0.55724 0.37741 0.82394 1.00000
  Mg3 Mg 0.37741 0.82394 0.55724 1.00000
  Mg4 Mg 0.17606 0.44276 0.62259 1.00000
  Mg5 Mg 0.44276 0.62259 0.17606 1.00000
  Mg6 Mg 0.62259 0.17606 0.44276 1.00000
  Cd1 Cd 0.74448 0.74448 0.74448 1.00000
  Cd2 Cd 0.25552 0.25552 0.25552 1.00000
  Cd3 Cd 0.13084 0.64040 0.95207 1.00000
  Cd4 Cd 0.64040 0.95207 0.13084 1.00000
  Cd5 Cd 0.95207 0.13084 0.64040 1.00000
  Cd6 Cd 0.86916 0.35960 0.04793 1.00000
  Cd7 Cd 0.35960 0.04793 0.86916 1.00000
  Cd8 Cd 0.04793 0.86916 0.35960 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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