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Se12Br4Cl

Alexandria ALEX

Alex-ID: agm099453039 · Space group: P1 (#1)

Basic Information

Formula
Se12Br4Cl
Alex-ID
agm099453039
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
631.37
ų
Cell a
5.0514
Å
Cell b
10.5313
Å
Cell c
12.2958
Å
α angle
81.74
°
β angle
77.27
°
γ angle
88.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se12Br4Cl
Se
12.00 · 70.6%
Br
4.00 · 23.5%
Cl
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-49.8719
eV
Raw total energy
-49.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6825
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C12_943_spg1

Decomposition

SeBr Se SeCl4

Computed at

2025-04-21 23:47:35

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: agm099453039).

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 agm099453039
data_agm099453039
_cell_length_a     5.05138
_cell_length_b     10.53135
_cell_length_c     12.29583
_cell_angle_alpha  81.73656
_cell_angle_beta   77.26871
_cell_angle_gamma  88.78246
_cell_volume       631.36830
_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 0.60312 0.77575 0.58636 1.00000
  Se2 Se 0.43018 0.90908 0.32817 1.00000
  Se3 Se 0.73694 0.57807 0.72082 1.00000
  Se4 Se 0.31512 0.59441 0.20939 1.00000
  Se5 Se 0.66257 0.42105 0.21263 1.00000
  Se6 Se 0.36223 0.27003 0.34444 1.00000
  Se7 Se 0.54892 0.75386 0.07489 1.00000
  Se8 Se 0.37324 0.70853 0.44690 1.00000
  Se9 Se 0.97293 0.21574 0.76804 1.00000
  Se10 Se 0.00752 0.21523 0.27204 1.00000
  Se11 Se 0.34042 0.71894 0.77025 1.00000
  Se12 Se 0.79253 0.86589 0.18253 1.00000
  Br1 Br 0.88548 0.07047 0.94564 1.00000
  Br2 Br 0.04868 0.05810 0.63941 1.00000
  Br3 Br 0.82714 0.43178 0.89526 1.00000
  Br4 Br 0.11880 0.43616 0.58788 1.00000
  Cl1 Cl 0.47418 0.22691 0.76536 1.00000
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