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CsSeS2

Alexandria ALEX

Alex-ID: agm005648515 · Space group: C2/c (#15)

Basic Information

Formula
CsSeS2
Alex-ID
agm005648515
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.24
ų
Cell a
8.1075
Å
Cell b
8.7719
Å
Cell c
8.7719
Å
α angle
78.98
°
β angle
130.04
°
γ angle
130.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSeS2
Cs
2.00 · 25.0%
Se
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.8328
eV/atom
Corrected total energy
-31.8662
eV
Raw total energy
-29.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_897_spg15

Decomposition

CsSe4 CsS3 Cs2S5

Computed at

2023-07-13 15:39:52.575618

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: agm005648515).

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 agm005648515
data_agm005648515
_cell_length_a     8.10754
_cell_length_b     8.77193
_cell_length_c     8.77193
_cell_angle_alpha  78.98398
_cell_angle_beta   130.03887
_cell_angle_gamma  130.03886
_cell_volume       338.23705
_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 0.25426 0.61916 0.88447 1.00000
  Cs2 Cs 0.75426 0.88447 0.61916 1.00000
  Se1 Se 0.25438 0.22477 0.27888 1.00000
  Se2 Se 0.75438 0.27888 0.22477 1.00000
  S1 S 0.14975 0.35466 0.52057 1.00000
  S2 S 0.64975 0.52057 0.35466 1.00000
  S3 S 0.35890 0.98307 0.14893 1.00000
  S4 S 0.85890 0.14893 0.98307 1.00000
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