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CsInSn2F8

Alexandria ALEX

Alex-ID: agm004909809 · Space group: P-1 (#2)

Basic Information

Formula
CsInSn2F8
Alex-ID
agm004909809
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.45
ų
Cell a
5.4707
Å
Cell b
5.2806
Å
Cell c
8.5227
Å
α angle
92.71
°
β angle
95.90
°
γ angle
87.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInSn2F8
Cs
1.00 · 8.3%
In
1.00 · 8.3%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.7573
eV/atom
Corrected total energy
-56.0842
eV
Raw total energy
-56.0842
eV

Electronic Structure

Indirect band gap
3.2277
eV
Direct band gap
3.2439
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_353_spg2

Decomposition

CsInSnF6 SnF2

Computed at

2022-12-20 07:20:47.765080

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: agm004909809).

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 agm004909809
data_agm004909809
_cell_length_a     5.47067
_cell_length_b     5.28065
_cell_length_c     8.52271
_cell_angle_alpha  92.71175
_cell_angle_beta   95.90331
_cell_angle_gamma  87.55691
_cell_volume       244.45327
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49408 0.49697 0.76999 1.00000
  Sn2 Sn 0.50592 0.50303 0.23001 1.00000
  F1 F 0.14370 0.75726 0.18040 1.00000
  F2 F 0.70884 0.73845 0.94063 1.00000
  F3 F 0.79545 0.17988 0.17250 1.00000
  F4 F 0.85630 0.24274 0.81960 1.00000
  F5 F 0.29116 0.26155 0.05937 1.00000
  F6 F 0.20455 0.82012 0.82750 1.00000
  F7 F 0.61026 0.70865 0.59641 1.00000
  F8 F 0.38974 0.29135 0.40359 1.00000
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