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AsBr2

Alexandria ALEX

Alex-ID: agm005455251 · Space group: Cm (#8)

Basic Information

Formula
AsBr2
Alex-ID
agm005455251
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
187.94
ų
Cell a
6.2278
Å
Cell b
6.2278
Å
Cell c
9.1780
Å
α angle
84.82
°
β angle
84.82
°
γ angle
32.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr2
As
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4525
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-15.6587
eV
Raw total energy
-15.6587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0602
eV
DOS at Fermi level
3.3416
Total magnetisation
0.2280
μB

Additional Information

Prototype ID

AB2_2144_spg8

Decomposition

AsBr3 As

Computed at

2023-03-18 05:58:23.412656

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: agm005455251).

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 agm005455251
data_agm005455251
_cell_length_a     6.22777
_cell_length_b     6.22777
_cell_length_c     9.17801
_cell_angle_alpha  84.81996
_cell_angle_beta   84.81996
_cell_angle_gamma  32.02686
_cell_volume       187.94225
_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 0.97878 0.97878 0.90696 1.00000
  As2 As 0.36288 0.36288 0.72481 1.00000
  Br1 Br 0.60782 0.60782 0.21442 1.00000
  Br2 Br 0.63711 0.63711 0.76483 1.00000
  Br3 Br 0.91234 0.91234 0.51046 1.00000
  Br4 Br 0.33439 0.33439 0.04518 1.00000
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