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Tl5Bi3Te8

Alexandria ALEX

Alex-ID: agm009539643 · Space group: R-3m (#166)

Basic Information

Formula
Tl5Bi3Te8
Alex-ID
agm009539643
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
566.75
ų
Cell a
9.4436
Å
Cell b
9.4436
Å
Cell c
9.4436
Å
α angle
57.89
°
β angle
57.89
°
γ angle
57.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Bi3Te8
Tl
5.00 · 31.3%
Bi
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-52.8520
eV
Raw total energy
-52.8520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2505
eV
DOS at Fermi level
4.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Tl2Te3 Tl9BiTe6 TlBiTe2

Computed at

2024-04-06 15:01:22

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: agm009539643).

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 agm009539643
data_agm009539643
_cell_length_a     9.44364
_cell_length_b     9.44364
_cell_length_c     9.44364
_cell_angle_alpha  57.89469
_cell_angle_beta   57.89469
_cell_angle_gamma  57.89469
_cell_volume       566.75239
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.76069 0.25523 0.25523 1.00000
  Te2 Te 0.25523 0.76069 0.25523 1.00000
  Te3 Te 0.25523 0.25523 0.76069 1.00000
  Te4 Te 0.75784 0.75784 0.75784 1.00000
  Te5 Te 0.23931 0.74477 0.74477 1.00000
  Te6 Te 0.74477 0.23931 0.74477 1.00000
  Te7 Te 0.74477 0.74477 0.23931 1.00000
  Te8 Te 0.24216 0.24216 0.24216 1.00000
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