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TlSF6

Alexandria ALEX

Alex-ID: agm005809825 · Space group: C2/m (#12)

Basic Information

Formula
TlSF6
Alex-ID
agm005809825
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.65
ų
Cell a
5.2567
Å
Cell b
5.6543
Å
Cell c
5.6582
Å
α angle
92.23
°
β angle
113.11
°
γ angle
113.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSF6
Tl
1.00 · 12.5%
S
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-2.0160
eV/atom
Corrected total energy
-31.1450
eV
Raw total energy
-30.4815
eV

Electronic Structure

Indirect band gap
0.3010
eV
Direct band gap
0.5519
eV
DOS at Fermi level
0.0935
Total magnetisation
1.0356
μB

Additional Information

Prototype ID

ABC6_718_spg12

Decomposition

SF4 Tl3F5 SF6

Computed at

2023-07-24 21:04:55.805555

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: agm005809825).

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 agm005809825
data_agm005809825
_cell_length_a     5.25666
_cell_length_b     5.65432
_cell_length_c     5.65822
_cell_angle_alpha  92.23411
_cell_angle_beta   113.11323
_cell_angle_gamma  113.00561
_cell_volume       138.65136
_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 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  F1 F 0.31585 0.26015 0.26010 1.00000
  F2 F 0.82385 0.20664 0.90498 1.00000
  F3 F 0.82412 0.90556 0.20650 1.00000
  F4 F 0.17615 0.79336 0.09502 1.00000
  F5 F 0.68415 0.73985 0.73990 1.00000
  F6 F 0.17588 0.09444 0.79350 1.00000
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