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TlSn3F6

Alexandria ALEX

Alex-ID: agm003577907 · Space group: P2_1/m (#11)

Basic Information

Formula
TlSn3F6
Alex-ID
agm003577907
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
426.09
ų
Cell a
3.6887
Å
Cell b
12.2679
Å
Cell c
9.9902
Å
α angle
109.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSn3F6
Tl
2.00 · 10.0%
Sn
6.00 · 30.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-2.2204
eV/atom
Corrected total energy
-90.2044
eV
Raw total energy
-90.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2856
eV
DOS at Fermi level
2.2855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_485_spg11

Decomposition

TlSnF3 SnF2 Sn

Computed at

2022-04-25 22:58:34.121721

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: agm003577907).

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 agm003577907
data_agm003577907
_cell_length_a     3.68874
_cell_length_b     12.26791
_cell_length_c     9.99022
_cell_angle_alpha  109.52430
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.09294
_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 0.75000 0.06527 0.65237 1.00000
  Tl2 Tl 0.25000 0.93473 0.34763 1.00000
  Sn1 Sn 0.75000 0.38226 0.81572 1.00000
  Sn2 Sn 0.25000 0.61774 0.18428 1.00000
  Sn3 Sn 0.75000 0.67573 0.54860 1.00000
  Sn4 Sn 0.25000 0.32427 0.45140 1.00000
  Sn5 Sn 0.75000 0.14600 0.02609 1.00000
  Sn6 Sn 0.25000 0.85400 0.97391 1.00000
  F1 F 0.75000 0.44183 0.63905 1.00000
  F2 F 0.25000 0.55817 0.36095 1.00000
  F3 F 0.75000 0.99700 0.09455 1.00000
  F4 F 0.25000 0.00300 0.90545 1.00000
  F5 F 0.75000 0.50222 0.11894 1.00000
  F6 F 0.25000 0.49778 0.88106 1.00000
  F7 F 0.75000 0.72518 0.35873 1.00000
  F8 F 0.25000 0.27482 0.64127 1.00000
  F9 F 0.75000 0.21181 0.41364 1.00000
  F10 F 0.25000 0.78819 0.58636 1.00000
  F11 F 0.75000 0.79973 0.82848 1.00000
  F12 F 0.25000 0.20027 0.17152 1.00000
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