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SeBr8

Alexandria ALEX

Alex-ID: agm005503468 · Space group: I4/mmm (#139)

Basic Information

Formula
SeBr8
Alex-ID
agm005503468
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.22
ų
Cell a
7.4576
Å
Cell b
7.4576
Å
Cell c
7.4576
Å
α angle
109.02
°
β angle
109.02
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeBr8
Se
1.00 · 11.1%
Br
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
0.1682
eV/atom
Corrected total energy
-15.3602
eV
Raw total energy
-15.3602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
9.1205
Total magnetisation
0.3119
μB

Additional Information

Prototype ID

AB8_25_spg139

Decomposition

SeBr4 Br

Computed at

2023-03-19 15:19:54.968403

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: agm005503468).

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 agm005503468
data_agm005503468
_cell_length_a     7.45763
_cell_length_b     7.45763
_cell_length_c     7.45763
_cell_angle_alpha  109.01641
_cell_angle_beta   109.01641
_cell_angle_gamma  110.38472
_cell_volume       319.22496
_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
  Br1 Br 0.66434 0.33566 0.00000 1.00000
  Br2 Br 0.33566 0.66434 0.00000 1.00000
  Br3 Br 0.30354 0.00000 0.30354 1.00000
  Br4 Br 0.66434 0.66434 0.32867 1.00000
  Br5 Br 0.00000 0.30354 0.30354 1.00000
  Br6 Br 0.33566 0.33566 0.67133 1.00000
  Br7 Br 0.69646 0.00000 0.69646 1.00000
  Br8 Br 0.00000 0.69646 0.69646 1.00000
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