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Si5Se4

Alexandria ALEX

Alex-ID: agm005504192 · Space group: I4/mmm (#139)

Basic Information

Formula
Si5Se4
Alex-ID
agm005504192
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.82
ų
Cell a
7.6581
Å
Cell b
7.6581
Å
Cell c
7.6581
Å
α angle
92.77
°
β angle
92.77
°
γ angle
154.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Se4
Si
5.00 · 55.6%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5647
eV/atom
Formation energy
0.2633
eV/atom
Corrected total energy
-38.7082
eV
Raw total energy
-38.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

SiSe2 Si

Computed at

2023-03-19 15:24:24.334144

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: agm005504192).

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 agm005504192
data_agm005504192
_cell_length_a     7.65807
_cell_length_b     7.65807
_cell_length_c     7.65807
_cell_angle_alpha  92.76684
_cell_angle_beta   92.76684
_cell_angle_gamma  154.61621
_cell_volume       187.82238
_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 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.68405 0.31595 0.00000 1.00000
  Si3 Si 0.31595 0.68405 0.00000 1.00000
  Si4 Si 0.31595 0.31595 0.63189 1.00000
  Si5 Si 0.68405 0.68405 0.36811 1.00000
  Se1 Se 0.74874 0.00000 0.74874 1.00000
  Se2 Se 0.25126 0.00000 0.25126 1.00000
  Se3 Se 0.00000 0.25126 0.25126 1.00000
  Se4 Se 0.00000 0.74874 0.74874 1.00000
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