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SiSe2

Alexandria ALEX

Alex-ID: agm005458073 · Space group: I4/mcm (#140)

Basic Information

Formula
SiSe2
Alex-ID
agm005458073
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
126.51
ų
Cell a
5.4929
Å
Cell b
5.4929
Å
Cell c
5.4929
Å
α angle
112.61
°
β angle
112.61
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSe2
Si
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6867
eV/atom
Formation energy
0.2344
eV/atom
Corrected total energy
-23.4018
eV
Raw total energy
-23.4018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2471
eV
DOS at Fermi level
0.8249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_68_spg140

Decomposition

SiSe2

Computed at

2023-03-21 23:20:28.905502

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: agm005458073).

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 agm005458073
data_agm005458073
_cell_length_a     5.49291
_cell_length_b     5.49291
_cell_length_c     5.49291
_cell_angle_alpha  112.61043
_cell_angle_beta   112.61043
_cell_angle_gamma  103.36028
_cell_volume       126.50830
_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 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
  Se1 Se 0.35766 0.14234 0.50000 1.00000
  Se2 Se 0.64234 0.85766 0.50000 1.00000
  Se3 Se 0.14234 0.64234 0.78467 1.00000
  Se4 Se 0.85766 0.35766 0.21533 1.00000
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