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Ac8SiBi6

Alexandria ALEX

Alex-ID: agm072143744 · Space group: R-3 (#148)

Basic Information

Formula
Ac8SiBi6
Alex-ID
agm072143744
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
608.11
ų
Cell a
8.9779
Å
Cell b
8.9779
Å
Cell c
8.9779
Å
α angle
68.97
°
β angle
68.97
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SiBi6
Ac
8.00 · 53.3%
Si
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.8051
eV/atom
Corrected total energy
-73.6533
eV
Raw total energy
-73.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2083
Total magnetisation
1.1102
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac3Si2 Ac AcBi

Computed at

2024-10-07 07:36:38.128463

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: agm072143744).

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 agm072143744
data_agm072143744
_cell_length_a     8.97789
_cell_length_b     8.97789
_cell_length_c     8.97789
_cell_angle_alpha  68.97427
_cell_angle_beta   68.97427
_cell_angle_gamma  68.97427
_cell_volume       608.11121
_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
  Ac1 Ac 0.66528 0.66528 0.66528 1.00000
  Ac2 Ac 0.33472 0.33472 0.33472 1.00000
  Ac3 Ac 0.17286 0.66286 0.90673 1.00000
  Ac4 Ac 0.66286 0.90673 0.17286 1.00000
  Ac5 Ac 0.90673 0.17286 0.66286 1.00000
  Ac6 Ac 0.82714 0.33714 0.09327 1.00000
  Ac7 Ac 0.33714 0.09327 0.82714 1.00000
  Ac8 Ac 0.09327 0.82714 0.33714 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.92847 0.52890 0.30559 1.00000
  Bi2 Bi 0.52890 0.30559 0.92847 1.00000
  Bi3 Bi 0.30559 0.92847 0.52890 1.00000
  Bi4 Bi 0.07153 0.47110 0.69441 1.00000
  Bi5 Bi 0.47110 0.69441 0.07153 1.00000
  Bi6 Bi 0.69441 0.07153 0.47110 1.00000
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