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Cs2Sn(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565622 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sn(Cl2F)2
Alex-ID
agm004565622
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.46
ų
Cell a
6.1681
Å
Cell b
7.1140
Å
Cell c
7.1140
Å
α angle
62.36
°
β angle
78.91
°
γ angle
78.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sn(Cl2F)2
Cs
2.00 · 22.2%
Sn
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-2.2739
eV/atom
Corrected total energy
-34.0369
eV
Raw total energy
-34.0369
eV

Electronic Structure

Indirect band gap
3.2875
eV
Direct band gap
3.2875
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

Cs2SnCl6 Cs2SnF6

Computed at

2022-06-19 13:37:19.126028

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: agm004565622).

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 agm004565622
data_agm004565622
_cell_length_a     6.16812
_cell_length_b     7.11403
_cell_length_c     7.11403
_cell_angle_alpha  62.36107
_cell_angle_beta   78.90583
_cell_angle_gamma  78.90583
_cell_volume       269.45852
_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
  Cs1 Cs 0.17736 0.67568 0.67568 1.00000
  Cs2 Cs 0.82264 0.32432 0.32432 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.31517 0.67331 0.15136 1.00000
  Cl2 Cl 0.68483 0.84864 0.32669 1.00000
  Cl3 Cl 0.68483 0.32669 0.84864 1.00000
  Cl4 Cl 0.31517 0.15136 0.67331 1.00000
  F1 F 0.24484 0.13757 0.13757 1.00000
  F2 F 0.75516 0.86243 0.86243 1.00000
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