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Se2Cl

Alexandria ALEX

Alex-ID: agm005455585 · Space group: Cm (#8)

Basic Information

Formula
Se2Cl
Alex-ID
agm005455585
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
228.68
ų
Cell a
7.4813
Å
Cell b
7.4813
Å
Cell c
8.9860
Å
α angle
66.34
°
β angle
66.34
°
γ angle
29.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2Cl
Se
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-17.8484
eV
Raw total energy
-17.8484
eV

Electronic Structure

Indirect band gap
0.3795
eV
Direct band gap
0.3795
eV
DOS at Fermi level
0.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1962_spg8

Decomposition

SeCl4 Se

Computed at

2023-03-20 14:12:33.594410

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: agm005455585).

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 agm005455585
data_agm005455585
_cell_length_a     7.48132
_cell_length_b     7.48132
_cell_length_c     8.98600
_cell_angle_alpha  66.34187
_cell_angle_beta   66.34187
_cell_angle_gamma  29.98960
_cell_volume       228.67580
_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
  Se1 Se 0.65231 0.65231 0.34193 1.00000
  Se2 Se 0.55776 0.55776 0.62635 1.00000
  Se3 Se 0.92613 0.92613 0.25763 1.00000
  Se4 Se 0.28971 0.28971 0.30391 1.00000
  Cl1 Cl 0.00683 0.00683 0.98930 1.00000
  Cl2 Cl 0.40059 0.40059 0.64753 1.00000
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