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Tl7S2Cl3

Alexandria ALEX

Alex-ID: agm101358908 · Space group: P1 (#1)

Basic Information

Formula
Tl7S2Cl3
Alex-ID
agm101358908
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
411.37
ų
Cell a
7.7392
Å
Cell b
7.8357
Å
Cell c
9.7778
Å
α angle
74.64
°
β angle
56.49
°
γ angle
56.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7S2Cl3
Tl
7.00 · 58.3%
S
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.8819
eV/atom
Corrected total energy
-39.1632
eV
Raw total energy
-37.8363
eV

Electronic Structure

Indirect band gap
1.5609
eV
Direct band gap
1.6941
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_842_spg8

Decomposition

Tl2S TlCl

Computed at

2025-05-17 15:21:35

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: agm101358908).

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 agm101358908
data_agm101358908
_cell_length_a     7.73919
_cell_length_b     7.83567
_cell_length_c     9.77779
_cell_angle_alpha  74.63966
_cell_angle_beta   56.48531
_cell_angle_gamma  56.46173
_cell_volume       411.37050
_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 0.72319 0.21139 0.56159 1.00000
  Tl2 Tl 0.39826 0.97671 0.80758 1.00000
  Tl3 Tl 0.11549 0.71867 0.77230 1.00000
  Tl4 Tl 0.85838 0.35785 0.77630 1.00000
  Tl5 Tl 0.42884 0.06681 0.18323 1.00000
  Tl6 Tl 0.20503 0.62331 0.20384 1.00000
  Tl7 Tl 0.85344 0.42146 0.17820 1.00000
  S1 S 0.37418 0.34661 0.91477 1.00000
  S2 S 0.63205 0.70179 0.99218 1.00000
  Cl1 Cl 0.89716 0.03405 0.08481 1.00000
  Cl2 Cl 0.32373 0.42273 0.50090 1.00000
  Cl3 Cl 0.69023 0.61861 0.52432 1.00000
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