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Y8GaBi6

Alexandria ALEX

Alex-ID: agm072460122 · Space group: R-3 (#148)

Basic Information

Formula
Y8GaBi6
Alex-ID
agm072460122
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
472.93
ų
Cell a
8.2892
Å
Cell b
8.2892
Å
Cell c
8.2892
Å
α angle
68.23
°
β angle
68.23
°
γ angle
68.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8GaBi6
Y
8.00 · 53.3%
Ga
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.7310
eV/atom
Corrected total energy
-88.9850
eV
Raw total energy
-88.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1937
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB6C8_342_spg2

Decomposition

Y5(GaBi)2 Y5Bi3 YBi

Computed at

2024-10-06 06:43:31.293710

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: agm072460122).

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 agm072460122
data_agm072460122
_cell_length_a     8.28923
_cell_length_b     8.28923
_cell_length_c     8.28923
_cell_angle_alpha  68.23384
_cell_angle_beta   68.23384
_cell_angle_gamma  68.23384
_cell_volume       472.93060
_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
  Y1 Y 0.66463 0.66463 0.66463 1.00000
  Y2 Y 0.33537 0.33537 0.33537 1.00000
  Y3 Y 0.17367 0.66336 0.91472 1.00000
  Y4 Y 0.66336 0.91472 0.17367 1.00000
  Y5 Y 0.91472 0.17367 0.66336 1.00000
  Y6 Y 0.82633 0.33664 0.08528 1.00000
  Y7 Y 0.33664 0.08528 0.82633 1.00000
  Y8 Y 0.08528 0.82633 0.33664 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.92286 0.52357 0.30675 1.00000
  Bi2 Bi 0.52357 0.30675 0.92286 1.00000
  Bi3 Bi 0.30675 0.92286 0.52357 1.00000
  Bi4 Bi 0.07714 0.47643 0.69325 1.00000
  Bi5 Bi 0.47643 0.69325 0.07714 1.00000
  Bi6 Bi 0.69325 0.07714 0.47643 1.00000
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