C3Br2
Alexandria ALEXAlex-ID: agm005506340 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_914_spg43
Br C
2023-03-20 22:00:05.993693
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506340).
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 agm005506340
data_agm005506340
_cell_length_a 9.10592
_cell_length_b 8.97042
_cell_length_c 6.45924
_cell_angle_alpha 70.19054
_cell_angle_beta 67.94514
_cell_angle_gamma 41.86432
_cell_volume 324.84757
_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
C1 C 0.14109 0.30459 0.09781 1.00000
C2 C 0.45650 0.09781 0.30459 1.00000
C3 C 0.15219 0.79350 0.10891 1.00000
C4 C 0.94541 0.10891 0.79350 1.00000
C5 C 0.29713 0.20287 0.20287 1.00000
C6 C 0.04713 0.95287 0.95287 1.00000
Br1 Br 0.72202 0.21772 0.67701 1.00000
Br2 Br 0.38325 0.67701 0.21772 1.00000
Br3 Br 0.57299 0.86675 0.52798 1.00000
Br4 Br 0.03228 0.52798 0.86675 1.00000
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