Navigation

HEAS Data Platform · Materials Science Database

SeS4I

Alexandria ALEX

Alex-ID: agm005752253 · Space group: P-1 (#2)

Basic Information

Formula
SeS4I
Alex-ID
agm005752253
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.36
ų
Cell a
13.3705
Å
Cell b
8.2251
Å
Cell c
7.7931
Å
α angle
133.63
°
β angle
112.95
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeS4I
Se
2.00 · 16.7%
S
8.00 · 66.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-45.9196
eV
Raw total energy
-40.6120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.3571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3677_spg2

Decomposition

SeS7 Se SeI3

Computed at

2023-08-05 07:40:21.257917

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: agm005752253).

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 agm005752253
data_agm005752253
_cell_length_a     13.37048
_cell_length_b     8.22514
_cell_length_c     7.79307
_cell_angle_alpha  133.63370
_cell_angle_beta   112.94846
_cell_angle_gamma  99.42621
_cell_volume       434.35825
_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 0.71537 0.58920 0.73240 1.00000
  Se2 Se 0.28463 0.41080 0.26760 1.00000
  S1 S 0.17937 0.83784 0.50540 1.00000
  S2 S 0.85866 0.09803 0.84972 1.00000
  S3 S 0.34186 0.84896 0.62398 1.00000
  S4 S 0.69460 0.67796 0.49005 1.00000
  S5 S 0.30540 0.32204 0.50995 1.00000
  S6 S 0.65814 0.15104 0.37602 1.00000
  S7 S 0.14134 0.90197 0.15028 1.00000
  S8 S 0.82063 0.16216 0.49460 1.00000
  I1 I 0.20542 0.61538 0.86072 1.00000
  I2 I 0.79458 0.38462 0.13928 1.00000
Get direct link