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SeSI

Alexandria ALEX

Alex-ID: agm005654367 · Space group: P-1 (#2)

Basic Information

Formula
SeSI
Alex-ID
agm005654367
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
463.92
ų
Cell a
4.9139
Å
Cell b
7.5233
Å
Cell c
17.2574
Å
α angle
88.93
°
β angle
104.54
°
γ angle
50.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeSI
Se
4.00 · 33.3%
S
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-38.3635
eV
Raw total energy
-35.7096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
3.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11104_spg2

Decomposition

SeS7 Se SeI3

Computed at

2023-06-18 16:32:00.456869

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: agm005654367).

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 agm005654367
data_agm005654367
_cell_length_a     4.91390
_cell_length_b     7.52331
_cell_length_c     17.25736
_cell_angle_alpha  88.92639
_cell_angle_beta   104.53577
_cell_angle_gamma  50.65665
_cell_volume       463.92433
_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 0.94895 0.74193 0.05375 1.00000
  Se2 Se 0.47378 0.82704 0.94230 1.00000
  Se3 Se 0.52623 0.17296 0.05770 1.00000
  Se4 Se 0.05105 0.25807 0.94625 1.00000
  S1 S 0.93459 0.13761 0.45365 1.00000
  S2 S 0.43892 0.42972 0.44900 1.00000
  S3 S 0.56108 0.57028 0.55100 1.00000
  S4 S 0.06541 0.86239 0.54635 1.00000
  I1 I 0.90997 0.41363 0.23239 1.00000
  I2 I 0.29568 0.90967 0.23486 1.00000
  I3 I 0.70432 0.09033 0.76514 1.00000
  I4 I 0.09003 0.58637 0.76761 1.00000
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