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SiSe3I

Alexandria ALEX

Alex-ID: agm003718992 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SiSe3I
Alex-ID
agm003718992
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
243.14
ų
Cell a
6.4533
Å
Cell b
6.5944
Å
Cell c
6.5969
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSe3I
Si
2.00 · 20.0%
Se
6.00 · 60.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3357
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-34.4544
eV
Raw total energy
-34.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

SiI4 SiSe2 Se

Computed at

2022-04-17 22:41:43.899159

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: agm003718992).

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 agm003718992
data_agm003718992
_cell_length_a     6.45329
_cell_length_b     6.59440
_cell_length_c     6.59689
_cell_angle_alpha  119.99345
_cell_angle_beta   89.99902
_cell_angle_gamma  90.00064
_cell_volume       243.13949
_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
  Si1 Si 0.00000 0.00000 1.00000 1.00000
  Si2 Si 0.50000 0.00000 1.00000 1.00000
  Se1 Se 0.75000 0.67416 0.83711 1.00000
  Se2 Se 0.25001 0.83712 0.67426 1.00000
  Se3 Se 0.25000 0.32584 0.16289 1.00000
  Se4 Se 0.74999 0.16289 0.32574 1.00000
  Se5 Se 0.24999 0.83706 0.16287 1.00000
  Se6 Se 0.75001 0.16295 0.83713 1.00000
  I1 I 0.74997 0.66679 0.33348 1.00000
  I2 I 0.25003 0.33319 0.66656 1.00000
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