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Tl5Bi2

Alexandria ALEX

Alex-ID: agm009459950 · Space group: Cmmm (#65)

Basic Information

Formula
Tl5Bi2
Alex-ID
agm009459950
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.31
ų
Cell a
12.1408
Å
Cell b
12.1408
Å
Cell c
3.3754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Bi2
Tl
5.00 · 71.4%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-19.5621
eV
Raw total energy
-19.5621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_508_spg71

Decomposition

Tl5Bi Tl2Bi

Computed at

2024-05-10 18:18:31.668176

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: agm009459950).

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 agm009459950
data_agm009459950
_cell_length_a     12.14075
_cell_length_b     12.14075
_cell_length_c     3.37538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.45888
_cell_volume       222.31357
_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 0.64547 0.35453 0.00000 1.00000
  Tl2 Tl 0.35453 0.64547 0.00000 1.00000
  Tl3 Tl 0.92917 0.07083 0.50000 1.00000
  Tl4 Tl 0.07083 0.92917 0.50000 1.00000
  Tl5 Tl 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.78788 0.21212 0.50000 1.00000
  Bi2 Bi 0.21212 0.78788 0.50000 1.00000
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