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SeBr2O

Alexandria ALEX

Alex-ID: agm005802468 · Space group: Pna2_1 (#33)

Basic Information

Formula
SeBr2O
Alex-ID
agm005802468
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
565.70
ų
Cell a
4.1031
Å
Cell b
10.5186
Å
Cell c
13.1073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeBr2O
Se
4.00 · 25.0%
Br
8.00 · 50.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-55.1125
eV
Raw total energy
-52.3034
eV

Electronic Structure

Indirect band gap
2.3747
eV
Direct band gap
2.3867
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9477_spg33

Decomposition

SeBr2O

Computed at

2023-07-13 09:03:55.554107

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: agm005802468).

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 agm005802468
data_agm005802468
_cell_length_a     4.10312
_cell_length_b     10.51859
_cell_length_c     13.10725
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       565.69659
_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 0.19345 0.28920 0.51625 1.00000
  Se2 Se 0.69345 0.71080 0.48375 1.00000
  Se3 Se 0.69345 0.21080 0.01625 1.00000
  Se4 Se 0.19345 0.78920 0.98375 1.00000
  Br1 Br 0.10933 0.61326 0.86981 1.00000
  Br2 Br 0.60933 0.38674 0.13019 1.00000
  Br3 Br 0.60933 0.88674 0.36981 1.00000
  Br4 Br 0.10933 0.11326 0.63019 1.00000
  Br5 Br 0.46277 0.93556 0.86356 1.00000
  Br6 Br 0.96277 0.06444 0.13644 1.00000
  Br7 Br 0.96277 0.56444 0.36356 1.00000
  Br8 Br 0.46277 0.43556 0.63644 1.00000
  O1 O 0.98425 0.25509 0.93857 1.00000
  O2 O 0.48425 0.74491 0.06143 1.00000
  O3 O 0.48425 0.24491 0.43857 1.00000
  O4 O 0.98425 0.75509 0.56143 1.00000
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