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As3Br

Alexandria ALEX

Alex-ID: agm005498941 · Space group: Cmcm (#63)

Basic Information

Formula
As3Br
Alex-ID
agm005498941
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.46
ų
Cell a
8.6520
Å
Cell b
8.6520
Å
Cell c
3.6037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Br
As
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.1410
eV/atom
Corrected total energy
-30.1147
eV
Raw total energy
-30.1147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
1.4383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1025_spg63

Decomposition

AsBr3 As

Computed at

2023-03-18 08:21:36.844533

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: agm005498941).

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 agm005498941
data_agm005498941
_cell_length_a     8.65202
_cell_length_b     8.65202
_cell_length_c     3.60366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.34358
_cell_volume       214.46319
_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 0.90880 0.09120 0.25000 1.00000
  As2 As 0.09120 0.90880 0.75000 1.00000
  As3 As 0.35445 0.99017 0.25000 1.00000
  As4 As 0.64555 0.00983 0.75000 1.00000
  As5 As 0.00983 0.64555 0.25000 1.00000
  As6 As 0.99017 0.35445 0.75000 1.00000
  Br1 Br 0.38057 0.61943 0.75000 1.00000
  Br2 Br 0.61943 0.38057 0.25000 1.00000
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