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TlSnSF

Alexandria ALEX

Alex-ID: agm005197828 · Space group: Cm (#8)

Basic Information

Formula
TlSnSF
Alex-ID
agm005197828
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.99
ų
Cell a
4.2555
Å
Cell b
4.0089
Å
Cell c
7.7215
Å
α angle
89.96
°
β angle
113.21
°
γ angle
118.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnSF
Tl
1.00 · 25.0%
Sn
1.00 · 25.0%
S
1.00 · 25.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.3285
eV/atom
Corrected total energy
-17.2310
eV
Raw total energy
-16.5675
eV

Electronic Structure

Indirect band gap
0.7376
eV
Direct band gap
0.8050
eV
DOS at Fermi level
-0.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_138_spg8

Decomposition

TlSnF3 Tl2Sn2S3

Computed at

2022-07-10 12:18:27.614123

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: agm005197828).

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 agm005197828
data_agm005197828
_cell_length_a     4.25552
_cell_length_b     4.00894
_cell_length_c     7.72146
_cell_angle_alpha  89.96495
_cell_angle_beta   113.20880
_cell_angle_gamma  118.09220
_cell_volume       103.98974
_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 0.39508 0.09587 0.62909 1.00000
  Sn1 Sn 0.27904 0.03743 0.13744 1.00000
  S1 S 0.27902 0.53768 0.90263 1.00000
  F1 F 0.92476 0.35982 0.30050 1.00000
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