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Si2Se

Alexandria ALEX

Alex-ID: agm005434616 · Space group: C2/m (#12)

Basic Information

Formula
Si2Se
Alex-ID
agm005434616
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.77
ų
Cell a
7.2077
Å
Cell b
7.2077
Å
Cell c
5.9931
Å
α angle
87.39
°
β angle
87.39
°
γ angle
29.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Se
Si
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4017
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-27.6198
eV
Raw total energy
-27.6198
eV

Electronic Structure

Indirect band gap
0.1799
eV
Direct band gap
0.3679
eV
DOS at Fermi level
0.2089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1971_spg12

Decomposition

SiSe2 Si

Computed at

2023-03-22 22:08:20.057876

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: agm005434616).

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 agm005434616
data_agm005434616
_cell_length_a     7.20775
_cell_length_b     7.20775
_cell_length_c     5.99310
_cell_angle_alpha  87.38978
_cell_angle_beta   87.38978
_cell_angle_gamma  29.84498
_cell_volume       154.77332
_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 0.75345 0.75345 0.88165 1.00000
  Si2 Si 0.24655 0.24655 0.11835 1.00000
  Si3 Si 0.80774 0.80774 0.49568 1.00000
  Si4 Si 0.19226 0.19226 0.50432 1.00000
  Se1 Se 0.40317 0.40317 0.27986 1.00000
  Se2 Se 0.59683 0.59683 0.72014 1.00000
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