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AsBr5

Alexandria ALEX

Alex-ID: agm002136222 · Space group: Pmmn (#59)

Basic Information

Formula
AsBr5
Alex-ID
agm002136222
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
500.16
ų
Cell a
7.0167
Å
Cell b
8.6547
Å
Cell c
8.2361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr5
As
2.00 · 16.7%
Br
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-27.7054
eV
Raw total energy
-27.7054
eV

Electronic Structure

Indirect band gap
0.2723
eV
Direct band gap
0.2723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_124_spg59

Decomposition

AsBr3 Br

Computed at

2018-06-10 22:18:40

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: agm002136222).

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 agm002136222
data_agm002136222
_cell_length_a     7.01673
_cell_length_b     8.65466
_cell_length_c     8.23609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.15654
_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 0.75745 0.25000 0.75000 1.00000
  As2 As 0.24255 0.75000 0.25000 1.00000
  Br1 Br 0.76483 0.25000 0.44649 1.00000
  Br2 Br 0.76483 0.25000 0.05351 1.00000
  Br3 Br 0.42165 0.51910 0.25000 1.00000
  Br4 Br 0.42165 0.98090 0.25000 1.00000
  Br5 Br 0.57835 0.01910 0.75000 1.00000
  Br6 Br 0.57835 0.48090 0.75000 1.00000
  Br7 Br 0.90577 0.75000 0.25000 1.00000
  Br8 Br 0.09423 0.25000 0.75000 1.00000
  Br9 Br 0.23517 0.75000 0.94649 1.00000
  Br10 Br 0.23517 0.75000 0.55351 1.00000
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