Navigation

HEAS Data Platform · Materials Science Database

Se2BrCl

Alexandria ALEX

Alex-ID: agm005772479 · Space group: P1 (#1)

Basic Information

Formula
Se2BrCl
Alex-ID
agm005772479
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.89
ų
Cell a
9.1598
Å
Cell b
7.8844
Å
Cell c
5.0971
Å
α angle
90.73
°
β angle
90.04
°
γ angle
117.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2BrCl
Se
4.00 · 50.0%
Br
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.2816
eV/atom
Corrected total energy
-22.0684
eV
Raw total energy
-22.0684
eV

Electronic Structure

Indirect band gap
1.8302
eV
Direct band gap
1.9310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9104_spg1

Decomposition

SeBr Se SeCl4

Computed at

2023-07-11 23:29:10.166022

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: agm005772479).

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 agm005772479
data_agm005772479
_cell_length_a     9.15985
_cell_length_b     7.88443
_cell_length_c     5.09705
_cell_angle_alpha  90.72503
_cell_angle_beta   90.04241
_cell_angle_gamma  117.69935
_cell_volume       325.88903
_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 0.58722 0.92309 0.23827 1.00000
  Se2 Se 0.77287 0.84922 0.41601 1.00000
  Se3 Se 0.09330 0.42290 0.76622 1.00000
  Se4 Se 0.28409 0.35285 0.59040 1.00000
  Br1 Br 0.03785 0.04403 0.18617 1.00000
  Br2 Br 0.09962 0.68596 0.52531 1.00000
  Cl1 Cl 0.59768 0.17284 0.46678 1.00000
  Cl2 Cl 0.52737 0.54910 0.81083 1.00000
Get direct link