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Tl2SnF6

Alexandria ALEX

Alex-ID: agm017694283 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tl2SnF6
Alex-ID
agm017694283
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
397.12
ų
Cell a
5.7781
Å
Cell b
5.7781
Å
Cell c
11.8946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SnF6
Tl
4.00 · 22.2%
Sn
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5777
eV/atom
Corrected total energy
-80.9165
eV
Raw total energy
-80.9165
eV

Electronic Structure

Indirect band gap
3.8609
eV
Direct band gap
3.9170
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_485_spg14

Decomposition

Tl2SnF6

Computed at

2024-09-26 04:35:01.612057

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: agm017694283).

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 agm017694283
data_agm017694283
_cell_length_a     5.77811
_cell_length_b     5.77811
_cell_length_c     11.89459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.11939
_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 0.50000 0.50000 0.33753 1.00000
  Tl2 Tl 0.50000 0.50000 0.66247 1.00000
  Tl3 Tl 0.00000 0.00000 0.16247 1.00000
  Tl4 Tl 0.00000 0.00000 0.83753 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.66937 0.66937 0.12306 1.00000
  F2 F 0.66937 0.66937 0.87694 1.00000
  F3 F 0.75376 0.75376 0.50000 1.00000
  F4 F 0.74624 0.25376 0.00000 1.00000
  F5 F 0.83063 0.16937 0.37694 1.00000
  F6 F 0.83063 0.16937 0.62306 1.00000
  F7 F 0.16937 0.83063 0.37694 1.00000
  F8 F 0.16937 0.83063 0.62306 1.00000
  F9 F 0.25376 0.74624 0.00000 1.00000
  F10 F 0.24624 0.24624 0.50000 1.00000
  F11 F 0.33063 0.33063 0.12306 1.00000
  F12 F 0.33063 0.33063 0.87694 1.00000
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