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Sn2ClF3

Alexandria ALEX

Alex-ID: agm003425331 · Space group: C2/m (#12)

Basic Information

Formula
Sn2ClF3
Alex-ID
agm003425331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.49
ų
Cell a
4.0516
Å
Cell b
8.2462
Å
Cell c
8.6251
Å
α angle
117.96
°
β angle
90.00
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2ClF3
Sn
4.00 · 33.3%
Cl
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-2.2811
eV/atom
Corrected total energy
-54.4158
eV
Raw total energy
-54.4158
eV

Electronic Structure

Indirect band gap
3.0395
eV
Direct band gap
3.0969
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

SnClF SnF2

Computed at

2022-02-13 03:17:55.019203

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: agm003425331).

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 agm003425331
data_agm003425331
_cell_length_a     4.05159
_cell_length_b     8.24618
_cell_length_c     8.62507
_cell_angle_alpha  117.95977
_cell_angle_beta   90.00000
_cell_angle_gamma  104.22113
_cell_volume       244.48656
_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
  Sn1 Sn 0.51276 0.02551 0.80341 1.00000
  Sn2 Sn 0.48724 0.97449 0.19659 1.00000
  Sn3 Sn 0.80803 0.61605 0.37093 1.00000
  Sn4 Sn 0.19197 0.38395 0.62907 1.00000
  Cl1 Cl 0.86421 0.72842 0.97402 1.00000
  Cl2 Cl 0.13579 0.27158 0.02598 1.00000
  F1 F 0.30446 0.60893 0.51193 1.00000
  F2 F 0.94494 0.88989 0.61785 1.00000
  F3 F 0.60034 0.20067 0.68447 1.00000
  F4 F 0.39966 0.79933 0.31553 1.00000
  F5 F 0.05506 0.11011 0.38215 1.00000
  F6 F 0.69554 0.39107 0.48807 1.00000
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