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Si2Se3

Alexandria ALEX

Alex-ID: agm005505550 · Space group: Fdd2 (#43)

Basic Information

Formula
Si2Se3
Alex-ID
agm005505550
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
268.12
ų
Cell a
7.6532
Å
Cell b
7.1988
Å
Cell c
6.9838
Å
α angle
65.30
°
β angle
58.71
°
γ angle
56.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Se3
Si
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3133
eV/atom
Formation energy
-0.0937
eV/atom
Corrected total energy
-43.5729
eV
Raw total energy
-43.5729
eV

Electronic Structure

Indirect band gap
0.4381
eV
Direct band gap
0.5369
eV
DOS at Fermi level
0.0770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_206_spg109

Decomposition

SiSe2 Si

Computed at

2023-03-20 12:57:57.938756

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: agm005505550).

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 agm005505550
data_agm005505550
_cell_length_a     7.65324
_cell_length_b     7.19880
_cell_length_c     6.98381
_cell_angle_alpha  65.29519
_cell_angle_beta   58.70777
_cell_angle_gamma  55.99704
_cell_volume       268.12448
_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 0.42150 0.75274 0.31766 1.00000
  Si2 Si 0.50811 0.31766 0.75274 1.00000
  Si3 Si 0.49726 0.82850 0.74189 1.00000
  Si4 Si 0.93234 0.74189 0.82850 1.00000
  Se1 Se 0.71067 0.57472 0.47329 1.00000
  Se2 Se 0.24132 0.47329 0.57472 1.00000
  Se3 Se 0.67528 0.53933 0.00868 1.00000
  Se4 Se 0.77671 0.00868 0.53933 1.00000
  Se5 Se 0.11841 0.88159 0.88159 1.00000
  Se6 Se 0.36841 0.13159 0.13159 1.00000
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