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SbBr2

Alexandria ALEX

Alex-ID: agm005475050 · Space group: P4_2/mnm (#136)

Basic Information

Formula
SbBr2
Alex-ID
agm005475050
Elements
2
Sites
6
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
204.55
ų
Cell a
3.7040
Å
Cell b
7.4306
Å
Cell c
7.4322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.3064
eV/atom
Corrected total energy
-16.7744
eV
Raw total energy
-16.7744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2011_spg58

Decomposition

SbBr3 Sb

Computed at

2023-03-19 05:54:33.368538

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: agm005475050).

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 agm005475050
data_agm005475050
_cell_length_a     3.70398
_cell_length_b     7.43055
_cell_length_c     7.43218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.55333
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.27320 0.72784 1.00000
  Br2 Br 0.00000 0.72680 0.27216 1.00000
  Br3 Br 0.50000 0.77320 0.77216 1.00000
  Br4 Br 0.50000 0.22680 0.22784 1.00000
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