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Si2Se3

Alexandria ALEX

Alex-ID: agm005408679 · Space group: R-3m (#166)

Basic Information

Formula
Si2Se3
Alex-ID
agm005408679
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.32
ų
Cell a
9.9334
Å
Cell b
9.9334
Å
Cell c
9.9334
Å
α angle
21.40
°
β angle
21.40
°
γ angle
21.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Se3
Si
2.00 · 40.0%
Se
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-22.2343
eV
Raw total energy
-22.2343
eV

Electronic Structure

Indirect band gap
0.0436
eV
Direct band gap
0.1160
eV
DOS at Fermi level
1.6642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_506_spg166

Decomposition

SiSe2 Si

Computed at

2023-03-17 21:14:00.700012

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: agm005408679).

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 agm005408679
data_agm005408679
_cell_length_a     9.93344
_cell_length_b     9.93344
_cell_length_c     9.93344
_cell_angle_alpha  21.39980
_cell_angle_beta   21.39980
_cell_angle_gamma  21.39980
_cell_volume       114.32277
_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 0.38739 0.38739 0.38739 1.00000
  Si2 Si 0.61261 0.61261 0.61261 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.76611 0.76611 0.76611 1.00000
  Se3 Se 0.23389 0.23389 0.23389 1.00000
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