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Tl6Bi8Cl

Alexandria ALEX

Alex-ID: agm072143812 · Space group: R-3 (#148)

Basic Information

Formula
Tl6Bi8Cl
Alex-ID
agm072143812
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
531.47
ų
Cell a
10.4925
Å
Cell b
10.4925
Å
Cell c
10.4925
Å
α angle
45.30
°
β angle
45.30
°
γ angle
45.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Bi8Cl
Tl
6.00 · 40.0%
Bi
8.00 · 53.3%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-48.2113
eV
Raw total energy
-48.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_68_spg148

Decomposition

Tl2Bi Bi TlCl

Computed at

2024-10-05 19:26:39.568732

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: agm072143812).

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 agm072143812
data_agm072143812
_cell_length_a     10.49245
_cell_length_b     10.49245
_cell_length_c     10.49245
_cell_angle_alpha  45.29708
_cell_angle_beta   45.29708
_cell_angle_gamma  45.29708
_cell_volume       531.47442
_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 0.34263 0.14259 0.65962 1.00000
  Tl2 Tl 0.65962 0.34263 0.14259 1.00000
  Tl3 Tl 0.14259 0.65962 0.34263 1.00000
  Tl4 Tl 0.65737 0.85741 0.34038 1.00000
  Tl5 Tl 0.34038 0.65737 0.85741 1.00000
  Tl6 Tl 0.85741 0.34038 0.65737 1.00000
  Bi1 Bi 0.28271 0.28271 0.28271 1.00000
  Bi2 Bi 0.71729 0.71729 0.71729 1.00000
  Bi3 Bi 0.48159 0.80138 0.12933 1.00000
  Bi4 Bi 0.12933 0.48159 0.80138 1.00000
  Bi5 Bi 0.80138 0.12933 0.48159 1.00000
  Bi6 Bi 0.51841 0.19862 0.87067 1.00000
  Bi7 Bi 0.87067 0.51841 0.19862 1.00000
  Bi8 Bi 0.19862 0.87067 0.51841 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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