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Tl6In2Bi

Alexandria ALEX

Alex-ID: agm005652530 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Tl6In2Bi
Alex-ID
agm005652530
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
323.43
ų
Cell a
6.5425
Å
Cell b
6.5414
Å
Cell c
8.7273
Å
α angle
90.29
°
β angle
90.58
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6In2Bi
Tl
6.00 · 66.7%
In
2.00 · 22.2%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
0.1532
eV/atom
Corrected total energy
-22.2392
eV
Raw total energy
-22.2392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_519_spg191

Decomposition

Tl5Bi Tl6In In

Computed at

2023-07-08 04:43:46.829847

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: agm005652530).

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 agm005652530
data_agm005652530
_cell_length_a     6.54247
_cell_length_b     6.54141
_cell_length_c     8.72732
_cell_angle_alpha  90.29165
_cell_angle_beta   90.58308
_cell_angle_gamma  59.99463
_cell_volume       323.42887
_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 0.00237 0.49941 0.81362 1.00000
  Tl2 Tl 0.50178 0.50059 0.81362 1.00000
  Tl3 Tl 0.50145 1.00000 0.81372 1.00000
  Tl4 Tl 0.49822 0.49941 0.18638 1.00000
  Tl5 Tl 0.99763 0.50059 0.18638 1.00000
  Tl6 Tl 0.49855 0.00000 0.18628 1.00000
  In1 In 0.33348 0.33304 0.50000 1.00000
  In2 In 0.66652 0.66696 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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