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As2Br

Alexandria ALEX

Alex-ID: agm005455281 · Space group: C2/m (#12)

Basic Information

Formula
As2Br
Alex-ID
agm005455281
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.43
ų
Cell a
8.0307
Å
Cell b
8.0307
Å
Cell c
7.1492
Å
α angle
69.83
°
β angle
69.83
°
γ angle
26.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Br
As
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-21.9509
eV
Raw total energy
-21.9509
eV

Electronic Structure

Indirect band gap
0.2764
eV
Direct band gap
0.4943
eV
DOS at Fermi level
0.2293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1964_spg12

Decomposition

AsBr3 As

Computed at

2023-03-18 05:29:38.791572

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: agm005455281).

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 agm005455281
data_agm005455281
_cell_length_a     8.03072
_cell_length_b     8.03072
_cell_length_c     7.14920
_cell_angle_alpha  69.82828
_cell_angle_beta   69.82828
_cell_angle_gamma  26.05880
_cell_volume       189.43308
_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 0.70493 0.70493 0.24889 1.00000
  As2 As 0.17105 0.17105 0.51069 1.00000
  As3 As 0.29507 0.29507 0.75111 1.00000
  As4 As 0.82895 0.82895 0.48931 1.00000
  Br1 Br 0.43704 0.43704 0.81699 1.00000
  Br2 Br 0.56296 0.56296 0.18301 1.00000
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