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Si2As2Se

Alexandria ALEX

Alex-ID: agm002945239 · Space group: I4/mmm (#139)

Basic Information

Formula
Si2As2Se
Alex-ID
agm002945239
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.47
ų
Cell a
4.6445
Å
Cell b
4.6445
Å
Cell c
5.4742
Å
α angle
64.90
°
β angle
64.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2As2Se
As
2.00 · 40.0%
Si
2.00 · 40.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4276
eV/atom
Formation energy
0.2293
eV/atom
Corrected total energy
-22.4894
eV
Raw total energy
-22.4894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
2.2611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SiAs2 SiAs SiSe2

Computed at

2016-12-10 04:25:44

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: agm002945239).

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 agm002945239
data_agm002945239
_cell_length_a     4.64445
_cell_length_b     4.64445
_cell_length_c     5.47421
_cell_angle_alpha  64.89921
_cell_angle_beta   64.89921
_cell_angle_gamma  90.00000
_cell_volume       94.47363
_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
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.36369 0.36369 0.27261 1.00000
  Si2 Si 0.63631 0.63631 0.72739 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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