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Tb8GaBi6

Alexandria ALEX

Alex-ID: agm072415752 · Space group: R-3 (#148)

Basic Information

Formula
Tb8GaBi6
Alex-ID
agm072415752
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
476.12
ų
Cell a
8.3025
Å
Cell b
8.3025
Å
Cell c
8.3025
Å
α angle
68.35
°
β angle
68.35
°
γ angle
68.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8GaBi6
Tb
8.00 · 53.3%
Ga
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.7026
eV/atom
Corrected total energy
-73.9132
eV
Raw total energy
-73.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4190
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB6C8_342_spg2

Decomposition

Tb5(GaBi)2 Tb5Bi3 TbBi

Computed at

2024-10-06 06:41:28.131019

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: agm072415752).

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 agm072415752
data_agm072415752
_cell_length_a     8.30254
_cell_length_b     8.30254
_cell_length_c     8.30254
_cell_angle_alpha  68.35070
_cell_angle_beta   68.35070
_cell_angle_gamma  68.35070
_cell_volume       476.12454
_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
  Tb1 Tb 0.66463 0.66463 0.66463 1.00000
  Tb2 Tb 0.33537 0.33537 0.33537 1.00000
  Tb3 Tb 0.17326 0.66314 0.91360 1.00000
  Tb4 Tb 0.66314 0.91360 0.17326 1.00000
  Tb5 Tb 0.91360 0.17326 0.66314 1.00000
  Tb6 Tb 0.82674 0.33686 0.08640 1.00000
  Tb7 Tb 0.33686 0.08640 0.82674 1.00000
  Tb8 Tb 0.08640 0.82674 0.33686 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.92349 0.52498 0.30644 1.00000
  Bi2 Bi 0.52498 0.30644 0.92349 1.00000
  Bi3 Bi 0.30644 0.92349 0.52498 1.00000
  Bi4 Bi 0.07651 0.47502 0.69356 1.00000
  Bi5 Bi 0.47502 0.69356 0.07651 1.00000
  Bi6 Bi 0.69356 0.07651 0.47502 1.00000
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