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Tl9BiSe6

Alexandria ALEX

Alex-ID: agm005252863 · Space group: I4/m (#87)

Basic Information

Formula
Tl9BiSe6
Alex-ID
agm005252863
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
490.87
ų
Cell a
8.9996
Å
Cell b
8.9996
Å
Cell c
8.9996
Å
α angle
122.89
°
β angle
122.89
°
γ angle
85.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl9BiSe6
Tl
9.00 · 56.3%
Bi
1.00 · 6.3%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.3780
eV/atom
Corrected total energy
-52.1693
eV
Raw total energy
-52.1693
eV

Electronic Structure

Indirect band gap
0.7015
eV
Direct band gap
0.7015
eV
DOS at Fermi level
-0.0439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9_2_spg87

Decomposition

TlBiSe2 Tl2Se

Computed at

2023-05-07 10:36:46.181734

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: agm005252863).

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 agm005252863
data_agm005252863
_cell_length_a     8.99964
_cell_length_b     8.99964
_cell_length_c     8.99964
_cell_angle_alpha  122.89497
_cell_angle_beta   122.89497
_cell_angle_gamma  85.05487
_cell_volume       490.86908
_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
  Tl1 Tl 0.20831 0.00723 0.52320 1.00000
  Tl2 Tl 0.31489 0.79169 0.79893 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.48403 0.68511 0.47680 1.00000
  Tl5 Tl 0.99277 0.51597 0.20107 1.00000
  Tl6 Tl 0.00723 0.48403 0.79893 1.00000
  Tl7 Tl 0.51597 0.31489 0.52320 1.00000
  Tl8 Tl 0.68511 0.20831 0.20107 1.00000
  Tl9 Tl 0.79169 0.99277 0.47680 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.72597 0.72597 0.00000 1.00000
  Se2 Se 0.35155 0.81911 0.17066 1.00000
  Se3 Se 0.81911 0.64845 0.46757 1.00000
  Se4 Se 0.27403 0.27403 0.00000 1.00000
  Se5 Se 0.18089 0.35155 0.53243 1.00000
  Se6 Se 0.64845 0.18089 0.82934 1.00000
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