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Se2Cl

Alexandria ALEX

Alex-ID: agm005441784 · Space group: I4_1/amd (#141)

Basic Information

Formula
Se2Cl
Alex-ID
agm005441784
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
166.15
ų
Cell a
6.6960
Å
Cell b
6.6960
Å
Cell c
6.6960
Å
α angle
131.24
°
β angle
131.24
°
γ angle
71.44
°

Composition

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

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
-0.0198
eV/atom
Corrected total energy
-16.5887
eV
Raw total energy
-16.5887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4169
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2834_spg141

Decomposition

SeCl4 Se

Computed at

2023-03-20 14:04:31.452359

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: agm005441784).

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 agm005441784
data_agm005441784
_cell_length_a     6.69596
_cell_length_b     6.69596
_cell_length_c     6.69596
_cell_angle_alpha  131.23703
_cell_angle_beta   131.23703
_cell_angle_gamma  71.43675
_cell_volume       166.14998
_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 0.14764 0.64764 0.50000 1.00000
  Se2 Se 0.60236 0.60236 0.00000 1.00000
  Se3 Se 0.35236 0.85236 0.50000 1.00000
  Se4 Se 0.39764 0.39764 0.00000 1.00000
  Cl1 Cl 0.75000 0.25000 0.50000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
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