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SiSe5

Alexandria ALEX

Alex-ID: agm005458007 · Space group: Cmmm (#65)

Basic Information

Formula
SiSe5
Alex-ID
agm005458007
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
130.30
ų
Cell a
6.7676
Å
Cell b
6.7676
Å
Cell c
5.3796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSe5
Si
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2901
eV/atom
Formation energy
0.0640
eV/atom
Corrected total energy
-22.4920
eV
Raw total energy
-22.4920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0692
eV
DOS at Fermi level
2.6557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

SiSe2 Se

Computed at

2023-03-21 23:28:07.670192

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: agm005458007).

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 agm005458007
data_agm005458007
_cell_length_a     6.76757
_cell_length_b     6.76757
_cell_length_c     5.37959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.07197
_cell_volume       130.30162
_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 0.05561 0.94439 0.00000 1.00000
  Se1 Se 0.71975 0.28025 0.50000 1.00000
  Se2 Se 0.69611 0.30389 0.00000 1.00000
  Se3 Se 0.39125 0.60875 0.50000 1.00000
  Se4 Se 0.41514 0.58486 0.00000 1.00000
  Se5 Se 0.05548 0.94452 0.50000 1.00000
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