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Tb12Fe6Bi

Alexandria ALEX

Alex-ID: agm006132091 · Space group: Im-3 (#204)

Basic Information

Formula
Tb12Fe6Bi
Alex-ID
agm006132091
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
469.61
ų
Cell a
8.4811
Å
Cell b
8.4811
Å
Cell c
8.4811
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Fe6Bi
Tb
12.00 · 63.2%
Fe
6.00 · 31.6%
Bi
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-112.2233
eV
Raw total energy
-112.2233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7968
Total magnetisation
5.3333
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

TbFe2 Tb5FeBi2 Tb

Computed at

2023-08-25 17:45:20.669821

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: agm006132091).

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 agm006132091
data_agm006132091
_cell_length_a     8.48110
_cell_length_b     8.48110
_cell_length_c     8.48110
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       469.60681
_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 0.30231 0.10475 0.80244 1.00000
  Tb2 Tb 0.30231 0.49987 0.19756 1.00000
  Tb3 Tb 0.69769 0.50013 0.80244 1.00000
  Tb4 Tb 0.69769 0.89525 0.19756 1.00000
  Tb5 Tb 0.10475 0.80244 0.30231 1.00000
  Tb6 Tb 0.49987 0.19756 0.30231 1.00000
  Tb7 Tb 0.50013 0.80244 0.69769 1.00000
  Tb8 Tb 0.89525 0.19756 0.69769 1.00000
  Tb9 Tb 0.80244 0.30231 0.10475 1.00000
  Tb10 Tb 0.19756 0.30231 0.49987 1.00000
  Tb11 Tb 0.80244 0.69769 0.50013 1.00000
  Tb12 Tb 0.19756 0.69769 0.89525 1.00000
  Fe1 Fe 0.39202 0.50000 0.89202 1.00000
  Fe2 Fe 0.60798 0.50000 0.10798 1.00000
  Fe3 Fe 0.50000 0.89202 0.39202 1.00000
  Fe4 Fe 0.50000 0.10798 0.60798 1.00000
  Fe5 Fe 0.89202 0.39202 0.50000 1.00000
  Fe6 Fe 0.10798 0.60798 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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