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Tl2BiSe6

Alexandria ALEX

Alex-ID: agm097947665 · Space group: P1 (#1)

Basic Information

Formula
Tl2BiSe6
Alex-ID
agm097947665
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.44
ų
Cell a
6.1239
Å
Cell b
5.3694
Å
Cell c
8.9221
Å
α angle
85.87
°
β angle
99.66
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2BiSe6
Tl
2.00 · 22.2%
Bi
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-30.9625
eV
Raw total energy
-30.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6232_spg10

Decomposition

Tl2Se5 TlBiSe2 Se

Computed at

2025-04-07 06:24:12

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: agm097947665).

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 agm097947665
data_agm097947665
_cell_length_a     6.12387
_cell_length_b     5.36939
_cell_length_c     8.92210
_cell_angle_alpha  85.87322
_cell_angle_beta   99.66497
_cell_angle_gamma  91.24900
_cell_volume       288.44378
_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 0.93648 0.09568 0.02051 1.00000
  Tl2 Tl 0.04395 0.89466 0.51605 1.00000
  Bi1 Bi 0.44924 0.45150 0.30845 1.00000
  Se1 Se 0.41968 0.64007 0.93958 1.00000
  Se2 Se 0.58077 0.43588 0.62984 1.00000
  Se3 Se 0.00884 0.44545 0.30857 1.00000
  Se4 Se 0.04625 0.59536 0.82557 1.00000
  Se5 Se 0.45746 0.92477 0.14497 1.00000
  Se6 Se 0.55734 0.01664 0.55645 1.00000
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