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Tl3(GaBi2)2

Alexandria ALEX

Alex-ID: agm005659294 · Space group: C2/c (#15)

Basic Information

Formula
Tl3(GaBi2)2
Alex-ID
agm005659294
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
545.91
ų
Cell a
7.1561
Å
Cell b
9.3059
Å
Cell c
9.3060
Å
α angle
61.75
°
β angle
89.94
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(GaBi2)2
Tl
6.00 · 33.3%
Ga
4.00 · 22.2%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-56.7599
eV
Raw total energy
-56.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_392_spg15

Decomposition

Bi Ga Tl2Bi

Computed at

2023-06-27 02:18:03.109988

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: agm005659294).

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 agm005659294
data_agm005659294
_cell_length_a     7.15607
_cell_length_b     9.30594
_cell_length_c     9.30596
_cell_angle_alpha  61.75170
_cell_angle_beta   89.94212
_cell_angle_gamma  89.94212
_cell_volume       545.91453
_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 0.74580 0.18209 0.15524 1.00000
  Tl2 Tl 0.75420 0.84476 0.81791 1.00000
  Tl3 Tl 0.25420 0.81791 0.84476 1.00000
  Tl4 Tl 0.24580 0.15524 0.18209 1.00000
  Tl5 Tl 0.25000 0.50135 0.49865 1.00000
  Tl6 Tl 0.75000 0.49865 0.50135 1.00000
  Ga1 Ga 0.53419 0.15224 0.49354 1.00000
  Ga2 Ga 0.96581 0.50646 0.84776 1.00000
  Ga3 Ga 0.46581 0.84776 0.50646 1.00000
  Ga4 Ga 0.03419 0.49354 0.15224 1.00000
  Bi1 Bi 0.53005 0.83406 0.18752 1.00000
  Bi2 Bi 0.96995 0.81248 0.16594 1.00000
  Bi3 Bi 0.46995 0.16594 0.81248 1.00000
  Bi4 Bi 0.03005 0.18752 0.83406 1.00000
  Bi5 Bi 0.95421 0.18246 0.48353 1.00000
  Bi6 Bi 0.54579 0.51647 0.81754 1.00000
  Bi7 Bi 0.04579 0.81754 0.51647 1.00000
  Bi8 Bi 0.45421 0.48353 0.18246 1.00000
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