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CsS2(O3F)2

Alexandria ALEX

Alex-ID: agm005225775 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsS2(O3F)2
Alex-ID
agm005225775
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
417.99
ų
Cell a
8.1167
Å
Cell b
8.1167
Å
Cell c
9.9312
Å
α angle
54.83
°
β angle
54.83
°
γ angle
58.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsS2(O3F)2
Cs
2.00 · 9.1%
S
4.00 · 18.2%
O
12.00 · 54.5%
F
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-2.1023
eV/atom
Corrected total energy
-129.6547
eV
Raw total energy
-118.5733
eV

Electronic Structure

Indirect band gap
0.3533
eV
Direct band gap
0.3677
eV
DOS at Fermi level
2.1687
Total magnetisation
2.0215
μB

Additional Information

Prototype ID

AB2C2D6_989_spg15

Decomposition

S2O5F2 SO5 S(OF)2 CsSO3F

Computed at

2023-05-09 05:53:58.549984

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: agm005225775).

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 agm005225775
data_agm005225775
_cell_length_a     8.11667
_cell_length_b     8.11667
_cell_length_c     9.93124
_cell_angle_alpha  54.82525
_cell_angle_beta   54.82525
_cell_angle_gamma  58.16303
_cell_volume       417.98566
_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 0.60461 0.39539 0.25000 1.00000
  Cs2 Cs 0.39539 0.60461 0.75000 1.00000
  S1 S 0.34379 0.01572 0.27000 1.00000
  S2 S 0.98428 0.65621 0.23000 1.00000
  S3 S 0.65621 0.98428 0.73000 1.00000
  S4 S 0.01572 0.34379 0.77000 1.00000
  O1 O 0.38007 0.79067 0.35005 1.00000
  O2 O 0.20933 0.61993 0.14995 1.00000
  O3 O 0.61993 0.20933 0.64995 1.00000
  O4 O 0.79067 0.38007 0.85005 1.00000
  O5 O 0.34890 0.09858 0.36348 1.00000
  O6 O 0.90142 0.65110 0.13652 1.00000
  O7 O 0.65110 0.90142 0.63652 1.00000
  O8 O 0.09858 0.34890 0.86348 1.00000
  O9 O 0.46032 0.10653 0.07596 1.00000
  O10 O 0.89347 0.53968 0.42404 1.00000
  O11 O 0.53968 0.89347 0.92404 1.00000
  O12 O 0.10653 0.46032 0.57596 1.00000
  F1 F 0.10154 0.11298 0.29172 1.00000
  F2 F 0.88702 0.89846 0.20828 1.00000
  F3 F 0.89846 0.88702 0.70828 1.00000
  F4 F 0.11298 0.10154 0.79172 1.00000
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