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Se2Cl

Alexandria ALEX

Alex-ID: agm005509299 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Se2Cl
Alex-ID
agm005509299
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
352.07
ų
Cell a
6.6645
Å
Cell b
6.6645
Å
Cell c
9.1531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2Cl
Se
8.00 · 66.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3931
eV/atom
Formation energy
0.0523
eV/atom
Corrected total energy
-32.3123
eV
Raw total energy
-32.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6407
Total magnetisation
2.3534
μB

Additional Information

Prototype ID

AB2_1960_spg194

Decomposition

SeCl4 Se

Computed at

2023-04-01 11:09:45

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: agm005509299).

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 agm005509299
data_agm005509299
_cell_length_a     6.66448
_cell_length_b     6.66448
_cell_length_c     9.15306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       352.07059
_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 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.86663 0.73326 0.25000 1.00000
  Se4 Se 0.13337 0.26674 0.75000 1.00000
  Se5 Se 0.26674 0.13337 0.25000 1.00000
  Se6 Se 0.86663 0.13337 0.25000 1.00000
  Se7 Se 0.13337 0.86663 0.75000 1.00000
  Se8 Se 0.73326 0.86663 0.75000 1.00000
  Cl1 Cl 0.33333 0.66667 0.93364 1.00000
  Cl2 Cl 0.66667 0.33333 0.43364 1.00000
  Cl3 Cl 0.66667 0.33333 0.06636 1.00000
  Cl4 Cl 0.33333 0.66667 0.56636 1.00000
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