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SbBr2

Alexandria ALEX

Alex-ID: agm005468055 · Space group: Cm (#8)

Basic Information

Formula
SbBr2
Alex-ID
agm005468055
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
249.65
ų
Cell a
8.0527
Å
Cell b
8.0527
Å
Cell c
8.3891
Å
α angle
72.49
°
β angle
72.49
°
γ angle
28.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbBr2
Sb
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
-0.3894
eV/atom
Corrected total energy
-17.2726
eV
Raw total energy
-17.2726
eV

Electronic Structure

Indirect band gap
0.9723
eV
Direct band gap
1.0616
eV
DOS at Fermi level
-0.0263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2290_spg8

Decomposition

SbBr3 Sb

Computed at

2023-03-19 05:56:37.288232

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: agm005468055).

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 agm005468055
data_agm005468055
_cell_length_a     8.05269
_cell_length_b     8.05269
_cell_length_c     8.38905
_cell_angle_alpha  72.48950
_cell_angle_beta   72.48950
_cell_angle_gamma  28.86978
_cell_volume       249.65389
_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
  Sb1 Sb 0.18178 0.18178 0.31917 1.00000
  Sb2 Sb 0.68380 0.68380 0.63651 1.00000
  Br1 Br 0.04343 0.04343 0.69848 1.00000
  Br2 Br 0.60323 0.60323 0.16637 1.00000
  Br3 Br 0.33489 0.33489 0.09711 1.00000
  Br4 Br 0.31954 0.31954 0.58235 1.00000
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