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Tb6BiSb5

Alexandria ALEX

Alex-ID: agm033282613 · Space group: C2/m (#12)

Basic Information

Formula
Tb6BiSb5
Alex-ID
agm033282613
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.12
ų
Cell a
9.8674
Å
Cell b
9.8674
Å
Cell c
8.8345
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6BiSb5
Tb
6.00 · 50.0%
Bi
1.00 · 8.3%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1028
eV/atom
Corrected total energy
-65.5207
eV
Raw total energy
-65.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
1.5384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tb4BiSb3 TbSb

Computed at

2025-01-25 02:24:45

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: agm033282613).

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 agm033282613
data_agm033282613
_cell_length_a     9.86738
_cell_length_b     9.86738
_cell_length_c     8.83449
_cell_angle_alpha  77.07566
_cell_angle_beta   102.92434
_cell_angle_gamma  154.14428
_cell_volume       365.11538
_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 0.66873 0.33127 0.58480 1.00000
  Tb2 Tb 0.33301 0.66699 0.91643 1.00000
  Tb3 Tb 0.33127 0.66873 0.41520 1.00000
  Tb4 Tb 0.99954 0.00046 0.24541 1.00000
  Tb5 Tb 0.00046 0.99954 0.75459 1.00000
  Tb6 Tb 0.66699 0.33301 0.08357 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.16590 0.83410 0.33306 1.00000
  Sb3 Sb 0.83410 0.16590 0.66694 1.00000
  Sb4 Sb 0.16683 0.83317 0.83377 1.00000
  Sb5 Sb 0.83317 0.16683 0.16623 1.00000
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