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AsBrO

Alexandria ALEX

Alex-ID: agm005687978 · Space group: C2/m (#12)

Basic Information

Formula
AsBrO
Alex-ID
agm005687978
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.59
ų
Cell a
4.1988
Å
Cell b
4.1990
Å
Cell c
8.8920
Å
α angle
85.31
°
β angle
85.31
°
γ angle
87.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBrO
As
2.00 · 33.3%
Br
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-1.0352
eV/atom
Corrected total energy
-28.7724
eV
Raw total energy
-27.3678
eV

Electronic Structure

Indirect band gap
3.1853
eV
Direct band gap
3.1964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4852_spg12

Decomposition

As2O3 AsBr3

Computed at

2023-06-19 12:14:33.628753

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: agm005687978).

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 agm005687978
data_agm005687978
_cell_length_a     4.19881
_cell_length_b     4.19899
_cell_length_c     8.89198
_cell_angle_alpha  85.31153
_cell_angle_beta   85.31015
_cell_angle_gamma  87.27167
_cell_volume       155.59248
_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 0.41024 0.41023 0.86368 1.00000
  As2 As 0.58976 0.58977 0.13632 1.00000
  Br1 Br 0.24741 0.24739 0.31253 1.00000
  Br2 Br 0.75259 0.75261 0.68747 1.00000
  O1 O 0.71299 0.28701 1.00000 1.00000
  O2 O 0.28701 0.71299 0.00000 1.00000
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