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SeS4

Alexandria ALEX

Alex-ID: agm005543976 · Space group: Pc (#7)

Basic Information

Formula
SeS4
Alex-ID
agm005543976
Elements
2
Sites
10
Space group
Pc (#7)
Crystal system
monoclinic
Volume
332.26
ų
Cell a
6.9115
Å
Cell b
9.2150
Å
Cell c
7.8003
Å
α angle
41.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeS4
Se
2.00 · 20.0%
S
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.3999
eV/atom
Corrected total energy
-43.9996
eV
Raw total energy
-38.6919
eV

Electronic Structure

Indirect band gap
1.4633
eV
Direct band gap
1.5989
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_786_spg7

Decomposition

SeS7 Se

Computed at

2023-05-29 03:50:02.572208

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: agm005543976).

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 agm005543976
data_agm005543976
_cell_length_a     6.91148
_cell_length_b     9.21504
_cell_length_c     7.80028
_cell_angle_alpha  41.97458
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       332.25772
_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
  Se1 Se 0.00147 0.99077 0.95313 1.00000
  Se2 Se 0.49853 0.49077 0.95313 1.00000
  S1 S 0.75641 0.60541 0.69374 1.00000
  S2 S 0.37849 0.90200 0.33854 1.00000
  S3 S 0.12151 0.40200 0.33854 1.00000
  S4 S 0.74359 0.10541 0.69374 1.00000
  S5 S 0.33450 0.58390 0.62658 1.00000
  S6 S 0.69773 0.91792 0.38801 1.00000
  S7 S 0.80227 0.41792 0.38801 1.00000
  S8 S 0.16550 0.08390 0.62658 1.00000
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