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Tl6S2F

Alexandria ALEX

Alex-ID: agm005689609 · Space group: C2/m (#12)

Basic Information

Formula
Tl6S2F
Alex-ID
agm005689609
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.83
ų
Cell a
4.0964
Å
Cell b
6.8371
Å
Cell c
11.2174
Å
α angle
114.13
°
β angle
90.00
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6S2F
Tl
6.00 · 66.7%
S
2.00 · 22.2%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.7563
eV/atom
Corrected total energy
-30.6799
eV
Raw total energy
-29.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

Tl2S Tl TlF

Computed at

2023-07-12 09:01:54.584729

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: agm005689609).

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 agm005689609
data_agm005689609
_cell_length_a     4.09639
_cell_length_b     6.83715
_cell_length_c     11.21741
_cell_angle_alpha  114.13197
_cell_angle_beta   89.99997
_cell_angle_gamma  107.43177
_cell_volume       270.82923
_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 0.98185 0.96371 0.74154 1.00000
  Tl2 Tl 0.65778 0.31556 0.08508 1.00000
  Tl3 Tl 0.34222 0.68444 0.91492 1.00000
  Tl4 Tl 0.65949 0.31898 0.56612 1.00000
  Tl5 Tl 0.34051 0.68102 0.43388 1.00000
  Tl6 Tl 0.01815 0.03629 0.25846 1.00000
  S1 S 0.65598 0.31196 0.81931 1.00000
  S2 S 0.34402 0.68804 0.18069 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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