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S4I

Alexandria ALEX

Alex-ID: agm005543989 · Space group: I4/mmm (#139)

Basic Information

Formula
S4I
Alex-ID
agm005543989
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.22
ų
Cell a
8.4073
Å
Cell b
6.0111
Å
Cell c
6.0111
Å
α angle
60.72
°
β angle
45.63
°
γ angle
45.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S4I
S
4.00 · 80.0%
I
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.3152
eV/atom
Corrected total energy
-19.6359
eV
Raw total energy
-16.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3149
eV
DOS at Fermi level
2.5449
Total magnetisation
0.6062
μB

Additional Information

Prototype ID

AB4_776_spg139

Decomposition

S5I3 S8I

Computed at

2023-05-29 02:42:13.019342

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: agm005543989).

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 agm005543989
data_agm005543989
_cell_length_a     8.40729
_cell_length_b     6.01106
_cell_length_c     6.01106
_cell_angle_alpha  60.72214
_cell_angle_beta   45.62771
_cell_angle_gamma  45.62769
_cell_volume       155.21747
_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
  S1 S 0.25710 0.24183 0.24397 1.00000
  S2 S 0.50107 0.75603 0.24183 1.00000
  S3 S 0.74290 0.75817 0.75603 1.00000
  S4 S 0.49893 0.24397 0.75817 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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