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AsBr5

Alexandria ALEX

Alex-ID: agm005455249 · Space group: P4/mmm (#123)

Basic Information

Formula
AsBr5
Alex-ID
agm005455249
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
190.62
ų
Cell a
3.1717
Å
Cell b
3.1717
Å
Cell c
18.9495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr5
As
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6595
eV/atom
Formation energy
0.3616
eV/atom
Corrected total energy
-10.8444
eV
Raw total energy
-10.8444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_235_spg123

Decomposition

AsBr3 Br

Computed at

2023-03-18 05:57:42.646226

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: agm005455249).

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 agm005455249
data_agm005455249
_cell_length_a     3.17168
_cell_length_b     3.17168
_cell_length_c     18.94953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.62344
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.90461 1.00000
  Br2 Br 0.00000 0.00000 0.09539 1.00000
  Br3 Br 0.50000 0.50000 0.72153 1.00000
  Br4 Br 0.50000 0.50000 0.27847 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
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