AsBrO
Alexandria ALEXAlex-ID: agm005687978 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_4852_spg12
As2O3 AsBr3
2023-06-19 12:14:33.628753
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687978).
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
@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…
# 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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