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AsBr2

Alexandria ALEX

Alex-ID: agm005503897 · Space group: P-62m (#189)

Basic Information

Formula
AsBr2
Alex-ID
agm005503897
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
232.59
ų
Cell a
8.6063
Å
Cell b
8.6063
Å
Cell c
3.6260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr2
As
3.00 · 33.3%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5878
eV/atom
Formation energy
0.1906
eV/atom
Corrected total energy
-22.2706
eV
Raw total energy
-22.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2729
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

AsBr3 As

Computed at

2023-03-19 11:50:05.080168

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: agm005503897).

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 agm005503897
data_agm005503897
_cell_length_a     8.60630
_cell_length_b     8.60630
_cell_length_c     3.62603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.59208
_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 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.22939 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.22939 0.00000 1.00000
  Br3 Br 0.77061 0.77061 0.00000 1.00000
  Br4 Br 0.55060 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.55060 0.50000 1.00000
  Br6 Br 0.44940 0.44940 0.50000 1.00000
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