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CsHSeOF4

Alexandria ALEX

Alex-ID: agm006337803 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsHSeOF4
Alex-ID
agm006337803
Elements
5
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.35
ų
Cell a
8.7946
Å
Cell b
8.7946
Å
Cell c
14.6573
Å
α angle
80.98
°
β angle
99.02
°
γ angle
147.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSeOF4
Cs
4.00 · 12.5%
H
4.00 · 12.5%
Se
4.00 · 12.5%
O
4.00 · 12.5%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2003
eV/atom
Corrected total energy
-143.3196
eV
Raw total energy
-140.5105
eV

Electronic Structure

Indirect band gap
5.0592
eV
Direct band gap
5.1658
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_8_spg15

Decomposition

CsHSeOF4

Computed at

2024-12-05 09:32:49

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: agm006337803).

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 agm006337803
data_agm006337803
_cell_length_a     8.79464
_cell_length_b     8.79464
_cell_length_c     14.65730
_cell_angle_alpha  80.98003
_cell_angle_beta   99.01997
_cell_angle_gamma  147.90072
_cell_volume       594.35376
_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 0.46847 0.75142 0.13907 1.00000
  Cs2 Cs 0.24858 0.53153 0.63907 1.00000
  Cs3 Cs 0.75142 0.46847 0.36093 1.00000
  Cs4 Cs 0.53153 0.24858 0.86093 1.00000
  H1 H 0.42902 0.78214 0.39045 1.00000
  H2 H 0.21786 0.57098 0.89045 1.00000
  H3 H 0.57098 0.21786 0.60955 1.00000
  H4 H 0.78214 0.42902 0.10955 1.00000
  Se1 Se 0.10104 0.89960 0.10674 1.00000
  Se2 Se 0.10040 0.89896 0.60674 1.00000
  Se3 Se 0.89960 0.10104 0.39326 1.00000
  Se4 Se 0.89896 0.10040 0.89326 1.00000
  O1 O 0.61241 0.98686 0.36454 1.00000
  O2 O 0.01314 0.38759 0.86454 1.00000
  O3 O 0.98686 0.61241 0.13546 1.00000
  O4 O 0.38759 0.01314 0.63546 1.00000
  F1 F 0.12695 0.48271 0.42220 1.00000
  F2 F 0.51729 0.87305 0.92220 1.00000
  F3 F 0.00085 0.23402 0.26686 1.00000
  F4 F 0.76598 0.99915 0.76686 1.00000
  F5 F 0.78014 0.95928 0.51935 1.00000
  F6 F 0.04072 0.21986 0.01935 1.00000
  F7 F 0.66912 0.74469 0.36404 1.00000
  F8 F 0.25531 0.33088 0.86404 1.00000
  F9 F 0.21986 0.04072 0.48065 1.00000
  F10 F 0.95928 0.78014 0.98065 1.00000
  F11 F 0.74469 0.66912 0.13596 1.00000
  F12 F 0.33088 0.25531 0.63596 1.00000
  F13 F 0.23402 0.00085 0.23314 1.00000
  F14 F 0.99915 0.76598 0.73314 1.00000
  F15 F 0.87305 0.51729 0.57780 1.00000
  F16 F 0.48271 0.12695 0.07780 1.00000
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