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Tl5In2Bi5

Alexandria ALEX

Alex-ID: agm005656393 · Space group: P-1 (#2)

Basic Information

Formula
Tl5In2Bi5
Alex-ID
agm005656393
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.88
ų
Cell a
6.1123
Å
Cell b
4.8591
Å
Cell c
14.8227
Å
α angle
79.83
°
β angle
92.39
°
γ angle
66.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5In2Bi5
Tl
5.00 · 41.7%
In
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-36.2623
eV
Raw total energy
-36.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.4506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_75_spg12

Decomposition

Bi In Tl2Bi

Computed at

2023-06-19 02:28:13.982657

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: agm005656393).

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 agm005656393
data_agm005656393
_cell_length_a     6.11228
_cell_length_b     4.85908
_cell_length_c     14.82270
_cell_angle_alpha  79.82961
_cell_angle_beta   92.39419
_cell_angle_gamma  66.05938
_cell_volume       392.87683
_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 0.50000 0.50000 1.00000
  Tl2 Tl 0.38935 0.26570 0.07313 1.00000
  Tl3 Tl 0.26004 0.20853 0.33627 1.00000
  Tl4 Tl 0.73996 0.79147 0.66373 1.00000
  Tl5 Tl 0.61065 0.73430 0.92687 1.00000
  In1 In 0.04589 0.06931 0.79097 1.00000
  In2 In 0.95411 0.93069 0.20903 1.00000
  Bi1 Bi 0.88637 0.84395 0.43019 1.00000
  Bi2 Bi 0.39472 0.41143 0.75552 1.00000
  Bi3 Bi 0.60528 0.58857 0.24448 1.00000
  Bi4 Bi 0.11363 0.15605 0.56981 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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