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Si4Se

Alexandria ALEX

Alex-ID: agm005408316 · Space group: I4/mmm (#139)

Basic Information

Formula
Si4Se
Alex-ID
agm005408316
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.54
ų
Cell a
5.2474
Å
Cell b
5.2474
Å
Cell c
5.2474
Å
α angle
96.17
°
β angle
96.17
°
γ angle
141.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Se
Si
4.00 · 80.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6325
eV/atom
Formation energy
0.4969
eV/atom
Corrected total energy
-22.6983
eV
Raw total energy
-22.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
1.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_290_spg87

Decomposition

SiSe2 Si

Computed at

2023-03-17 21:16:18.375733

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: agm005408316).

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 agm005408316
data_agm005408316
_cell_length_a     5.24744
_cell_length_b     5.24744
_cell_length_c     5.24744
_cell_angle_alpha  96.16588
_cell_angle_beta   96.16588
_cell_angle_gamma  141.73781
_cell_volume       84.53636
_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 0.19646 0.50000 0.69646 1.00000
  Si2 Si 0.50000 0.80354 0.30354 1.00000
  Si3 Si 0.80354 0.50000 0.30354 1.00000
  Si4 Si 0.50000 0.19646 0.69646 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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