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Tl3(BS2)2

Alexandria ALEX

Alex-ID: agm005656452 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(BS2)2
Alex-ID
agm005656452
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.47
ų
Cell a
3.1346
Å
Cell b
6.6597
Å
Cell c
15.5384
Å
α angle
132.30
°
β angle
90.00
°
γ angle
103.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(BS2)2
Tl
3.00 · 33.3%
B
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2004
eV/atom
Formation energy
-0.5219
eV/atom
Corrected total energy
-41.6603
eV
Raw total energy
-39.0065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_722_spg12

Decomposition

TlBS2 Tl3BS3 B

Computed at

2023-06-26 19:27:27.002461

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: agm005656452).

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 agm005656452
data_agm005656452
_cell_length_a     3.13463
_cell_length_b     6.65969
_cell_length_c     15.53837
_cell_angle_alpha  132.29549
_cell_angle_beta   90.00000
_cell_angle_gamma  103.61190
_cell_volume       227.46593
_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 0.62819 0.25638 0.50109 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.37181 0.74362 0.49891 1.00000
  B1 B 0.51518 0.03037 0.20426 1.00000
  B2 B 0.48482 0.96963 0.79574 1.00000
  S1 S 0.69180 0.38359 0.26426 1.00000
  S2 S 0.30820 0.61641 0.73574 1.00000
  S3 S 0.09210 0.18420 0.83618 1.00000
  S4 S 0.90790 0.81580 0.16382 1.00000
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