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SiSe2

Alexandria ALEX

Alex-ID: agm005458048 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SiSe2
Alex-ID
agm005458048
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
136.98
ų
Cell a
3.4440
Å
Cell b
3.4440
Å
Cell c
13.3357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSe2
Si
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5189
eV/atom
Formation energy
0.0667
eV/atom
Corrected total energy
-24.4083
eV
Raw total energy
-24.4083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1179
eV
DOS at Fermi level
0.7888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_423_spg194

Decomposition

SiSe2

Computed at

2023-03-21 23:20:29.882185

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: agm005458048).

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 agm005458048
data_agm005458048
_cell_length_a     3.44397
_cell_length_b     3.44397
_cell_length_c     13.33574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       136.98270
_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 0.33333 0.66667 0.75000 1.00000
  Si2 Si 0.66667 0.33333 0.25000 1.00000
  Se1 Se 0.33333 0.66667 0.36940 1.00000
  Se2 Se 0.66667 0.33333 0.86940 1.00000
  Se3 Se 0.66667 0.33333 0.63060 1.00000
  Se4 Se 0.33333 0.66667 0.13060 1.00000
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