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SbBr3

Alexandria ALEX

Alex-ID: agm080347906 · Space group: R3 (#146)

Basic Information

Formula
SbBr3
Alex-ID
agm080347906
Elements
2
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
759.76
ų
Cell a
9.7235
Å
Cell b
9.6616
Å
Cell c
10.8499
Å
α angle
111.86
°
β angle
111.97
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbBr3
Sb
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5933
eV/atom
Corrected total energy
-46.0561
eV
Raw total energy
-46.0561
eV

Electronic Structure

Indirect band gap
2.6938
eV
Direct band gap
2.7550
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5720_spg146

Decomposition

SbBr3

Computed at

2025-02-22 23:24:32

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: agm080347906).

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 agm080347906
data_agm080347906
_cell_length_a     9.72355
_cell_length_b     9.66157
_cell_length_c     10.84985
_cell_angle_alpha  111.85544
_cell_angle_beta   111.96667
_cell_angle_gamma  106.92923
_cell_volume       759.76285
_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 0.99965 0.99815 0.28392 1.00000
  Sb2 Sb 0.45286 0.86445 0.98934 1.00000
  Sb3 Sb 0.13778 0.58818 0.12472 1.00000
  Sb4 Sb 0.40914 0.54834 0.53690 1.00000
  Br1 Br 0.32894 0.51883 0.02773 1.00000
  Br2 Br 0.12814 0.32508 0.23653 1.00000
  Br3 Br 0.19215 0.67562 0.70068 1.00000
  Br4 Br 0.19903 0.87217 0.10885 1.00000
  Br5 Br 0.47847 0.80920 0.50746 1.00000
  Br6 Br 0.67302 0.80479 0.90969 1.00000
  Br7 Br 0.85560 0.37736 0.86001 1.00000
  Br8 Br 0.27456 0.19774 0.56480 1.00000
  Br9 Br 0.52653 0.15041 0.01198 1.00000
  Br10 Br 0.92361 0.72014 0.28704 1.00000
  Br11 Br 0.62016 0.47610 0.48511 1.00000
  Br12 Br 0.80035 0.07343 0.36524 1.00000
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