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Mg6Cd8Bi

Alexandria ALEX

Alex-ID: agm072994271 · Space group: R-3 (#148)

Basic Information

Formula
Mg6Cd8Bi
Alex-ID
agm072994271
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
358.27
ų
Cell a
7.7166
Å
Cell b
7.7166
Å
Cell c
7.7166
Å
α angle
64.69
°
β angle
64.69
°
γ angle
64.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Cd8Bi
Mg
6.00 · 40.0%
Cd
8.00 · 53.3%
Bi
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.0238
eV/atom
Corrected total energy
-21.1944
eV
Raw total energy
-21.1944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

MgCd3 MgCd Mg3Bi2

Computed at

2024-10-06 17:03:48.306369

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: agm072994271).

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 agm072994271
data_agm072994271
_cell_length_a     7.71656
_cell_length_b     7.71656
_cell_length_c     7.71656
_cell_angle_alpha  64.69049
_cell_angle_beta   64.69049
_cell_angle_gamma  64.69049
_cell_volume       358.27303
_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 0.87467 0.62939 0.36348 1.00000
  Mg2 Mg 0.62939 0.36348 0.87467 1.00000
  Mg3 Mg 0.36348 0.87467 0.62939 1.00000
  Mg4 Mg 0.12533 0.37061 0.63652 1.00000
  Mg5 Mg 0.37061 0.63652 0.12533 1.00000
  Mg6 Mg 0.63652 0.12533 0.37061 1.00000
  Cd1 Cd 0.74313 0.74313 0.74313 1.00000
  Cd2 Cd 0.25687 0.25687 0.25687 1.00000
  Cd3 Cd 0.18451 0.55722 0.87331 1.00000
  Cd4 Cd 0.55722 0.87331 0.18451 1.00000
  Cd5 Cd 0.87331 0.18451 0.55722 1.00000
  Cd6 Cd 0.81549 0.44278 0.12669 1.00000
  Cd7 Cd 0.44278 0.12669 0.81549 1.00000
  Cd8 Cd 0.12669 0.81549 0.44278 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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