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Cs2SeOF5

Alexandria ALEX

Alex-ID: agm005167544 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Cs2SeOF5
Alex-ID
agm005167544
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
198.33
ų
Cell a
6.5968
Å
Cell b
6.5968
Å
Cell c
6.5968
Å
α angle
87.50
°
β angle
121.45
°
γ angle
121.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SeOF5
Cs
2.00 · 22.2%
Se
1.00 · 11.1%
O
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-2.3599
eV/atom
Corrected total energy
-38.5033
eV
Raw total energy
-37.8010
eV

Electronic Structure

Indirect band gap
0.2664
eV
Direct band gap
0.5600
eV
DOS at Fermi level
1.7794
Total magnetisation
1.0221
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs2Se2O7 Cs2SeF6 CsO12 Cs2SeO4

Computed at

2023-01-17 17:29:34.434097

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: agm005167544).

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 agm005167544
data_agm005167544
_cell_length_a     6.59683
_cell_length_b     6.59683
_cell_length_c     6.59683
_cell_angle_alpha  87.50014
_cell_angle_beta   121.45364
_cell_angle_gamma  121.45364
_cell_volume       198.33269
_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 0.50000 0.24457 0.74457 1.00000
  Cs2 Cs 0.50000 0.74457 0.24457 1.00000
  Se1 Se 1.00000 0.98432 0.98432 1.00000
  O1 O 0.00000 0.81000 0.81000 1.00000
  F1 F 0.42276 0.21418 0.21418 1.00000
  F2 F 0.57724 0.79142 0.79142 1.00000
  F3 F 0.00000 0.79142 0.21418 1.00000
  F4 F 0.00000 0.21418 0.79142 1.00000
  F5 F 1.00000 0.20537 0.20537 1.00000
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