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Cs2Se4S5

Alexandria ALEX

Alex-ID: agm005665182 · Space group: P1 (#1)

Basic Information

Formula
Cs2Se4S5
Alex-ID
agm005665182
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
441.81
ų
Cell a
17.4559
Å
Cell b
5.9975
Å
Cell c
12.8001
Å
α angle
84.42
°
β angle
160.11
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Se4S5
Cs
2.00 · 18.2%
Se
4.00 · 36.4%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.6707
eV/atom
Corrected total energy
-43.6902
eV
Raw total energy
-40.3729
eV

Electronic Structure

Indirect band gap
1.0138
eV
Direct band gap
1.1904
eV
DOS at Fermi level
-0.0292
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_1086_spg1

Decomposition

CsSe4 CsS3 Se

Computed at

2023-06-24 08:43:21.604607

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: agm005665182).

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 agm005665182
data_agm005665182
_cell_length_a     17.45586
_cell_length_b     5.99754
_cell_length_c     12.80006
_cell_angle_alpha  84.41739
_cell_angle_beta   160.10997
_cell_angle_gamma  99.70940
_cell_volume       441.80740
_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 0.58353 0.63070 0.43718 1.00000
  Cs2 Cs 0.41721 0.27308 0.56166 1.00000
  Se1 Se 0.22023 0.73104 0.61471 1.00000
  Se2 Se 0.71220 0.22118 0.29817 1.00000
  Se3 Se 0.03818 0.06548 0.67593 1.00000
  Se4 Se 0.87447 0.88023 0.16326 1.00000
  S1 S 0.16263 0.76191 0.07859 1.00000
  S2 S 0.95541 0.40500 0.09760 1.00000
  S3 S 0.43603 0.92571 0.01020 1.00000
  S4 S 0.25766 0.04933 0.09893 1.00000
  S5 S 0.84245 0.05635 0.96377 1.00000
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