Navigation

HEAS Data Platform · Materials Science Database

SeBrCl

Alexandria ALEX

Alex-ID: agm005607882 · Space group: P-1 (#2)

Basic Information

Formula
SeBrCl
Alex-ID
agm005607882
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.78
ų
Cell a
5.1335
Å
Cell b
6.6249
Å
Cell c
7.4810
Å
α angle
96.02
°
β angle
84.99
°
γ angle
103.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeBrCl
Se
2.00 · 33.3%
Br
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.3138
eV/atom
Corrected total energy
-14.7173
eV
Raw total energy
-14.7173
eV

Electronic Structure

Indirect band gap
0.9329
eV
Direct band gap
0.9564
eV
DOS at Fermi level
-0.0162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10818_spg2

Decomposition

SeBr SeBr4 SeCl4

Computed at

2023-06-17 05:55:34.825390

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: agm005607882).

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 agm005607882
data_agm005607882
_cell_length_a     5.13346
_cell_length_b     6.62492
_cell_length_c     7.48097
_cell_angle_alpha  96.02062
_cell_angle_beta   84.99295
_cell_angle_gamma  103.22352
_cell_volume       245.77959
_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 0.35870 0.13328 0.95725 1.00000
  Se2 Se 0.48073 0.30116 0.28174 1.00000
  Br1 Br 0.81395 0.56775 0.44057 1.00000
  Br2 Br 0.02550 0.86668 0.79837 1.00000
  Cl1 Cl 0.61372 0.02282 0.33164 1.00000
  Cl2 Cl 0.22576 0.41166 0.90731 1.00000
Get direct link