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Si3Se2

Alexandria ALEX

Alex-ID: agm005506070 · Space group: Fdd2 (#43)

Basic Information

Formula
Si3Se2
Alex-ID
agm005506070
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
211.17
ų
Cell a
8.3899
Å
Cell b
6.9164
Å
Cell c
6.3827
Å
α angle
78.11
°
β angle
53.77
°
γ angle
48.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Se2
Si
6.00 · 60.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-0.0454
eV/atom
Corrected total energy
-46.9545
eV
Raw total energy
-46.9545
eV

Electronic Structure

Indirect band gap
0.7147
eV
Direct band gap
0.7272
eV
DOS at Fermi level
-0.0876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

SiSe2 Si

Computed at

2023-03-20 12:59:10.005250

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: agm005506070).

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 agm005506070
data_agm005506070
_cell_length_a     8.38985
_cell_length_b     6.91639
_cell_length_c     6.38269
_cell_angle_alpha  78.11350
_cell_angle_beta   53.77462
_cell_angle_gamma  48.11188
_cell_volume       211.17222
_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 0.13796 0.22264 0.01568 1.00000
  Si2 Si 0.62372 0.01568 0.22264 1.00000
  Si3 Si 0.23432 0.62628 0.11204 1.00000
  Si4 Si 0.02736 0.11204 0.62628 1.00000
  Si5 Si 0.19571 0.30429 0.30429 1.00000
  Si6 Si 0.94571 0.05429 0.05429 1.00000
  Se1 Se 0.64820 0.26100 0.69639 1.00000
  Se2 Se 0.39440 0.69639 0.26100 1.00000
  Se3 Se 0.55361 0.85560 0.60180 1.00000
  Se4 Se 0.98900 0.60180 0.85560 1.00000
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