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Tl6S

Alexandria ALEX

Alex-ID: agm089487511 · Space group: P1 (#1)

Basic Information

Formula
Tl6S
Alex-ID
agm089487511
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.20
ų
Cell a
6.4968
Å
Cell b
9.8425
Å
Cell c
7.3259
Å
α angle
99.26
°
β angle
73.21
°
γ angle
101.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6S
Tl
12.00 · 85.7%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.1518
eV/atom
Corrected total energy
-38.7760
eV
Raw total energy
-37.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
5.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_372_spg139

Decomposition

Tl2S Tl

Computed at

2025-03-28 22:22:14.896667

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: agm089487511).

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 agm089487511
data_agm089487511
_cell_length_a     6.49681
_cell_length_b     9.84248
_cell_length_c     7.32595
_cell_angle_alpha  99.26473
_cell_angle_beta   73.21331
_cell_angle_gamma  101.19668
_cell_volume       437.20280
_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 0.25650 0.61684 0.85644 1.00000
  Tl2 Tl 0.76405 0.38241 0.12781 1.00000
  Tl3 Tl 0.77493 0.77377 0.48758 1.00000
  Tl4 Tl 0.21555 0.22303 0.54438 1.00000
  Tl5 Tl 0.69234 0.07037 0.81870 1.00000
  Tl6 Tl 0.29876 0.93959 0.18084 1.00000
  Tl7 Tl 0.75681 0.11723 0.35635 1.00000
  Tl8 Tl 0.26386 0.88216 0.62802 1.00000
  Tl9 Tl 0.79865 0.43920 0.68033 1.00000
  Tl10 Tl 0.19264 0.57068 0.31882 1.00000
  Tl11 Tl 0.71574 0.72315 0.04263 1.00000
  Tl12 Tl 0.27497 0.27388 0.98933 1.00000
  S1 S 0.99772 0.99394 0.98436 1.00000
  S2 S 0.49748 0.49377 0.48440 1.00000
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