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Tl6SnBi2

Alexandria ALEX

Alex-ID: agm005673515 · Space group: C2/m (#12)

Basic Information

Formula
Tl6SnBi2
Alex-ID
agm005673515
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.98
ų
Cell a
4.7485
Å
Cell b
8.0545
Å
Cell c
8.1387
Å
α angle
106.70
°
β angle
106.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6SnBi2
Tl
6.00 · 66.7%
Sn
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.0132
eV/atom
Corrected total energy
-26.0808
eV
Raw total energy
-26.0808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.0679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

Tl5Bi Sn Tl2Bi

Computed at

2023-07-12 22:45:48.394876

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: agm005673515).

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 agm005673515
data_agm005673515
_cell_length_a     4.74846
_cell_length_b     8.05448
_cell_length_c     8.13870
_cell_angle_alpha  106.70279
_cell_angle_beta   106.96102
_cell_angle_gamma  90.00000
_cell_volume       283.97728
_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 0.38824 0.83760 0.77649 1.00000
  Tl2 Tl 0.61176 0.16240 0.22351 1.00000
  Tl3 Tl 0.71307 0.82866 0.42614 1.00000
  Tl4 Tl 0.16086 0.49960 0.32172 1.00000
  Tl5 Tl 0.28693 0.17134 0.57386 1.00000
  Tl6 Tl 0.83914 0.50040 0.67828 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.95341 0.18011 0.90683 1.00000
  Bi2 Bi 0.04659 0.81989 0.09317 1.00000
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