C2BrN
Alexandria ALEXAlex-ID: agm070923936 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_180_spg62
C Br N2
2024-08-07 15:19:39.111737
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070923936).
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 agm070923936
data_agm070923936
_cell_length_a 5.58858
_cell_length_b 5.58858
_cell_length_c 5.58858
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 174.54421
_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 0.36142 0.36142 0.36142 1.00000
C2 C 0.13858 0.63858 0.86142 1.00000
C3 C 0.63858 0.86142 0.13858 1.00000
C4 C 0.86142 0.13858 0.63858 1.00000
C5 C 0.61142 0.11142 0.38858 1.00000
C6 C 0.88858 0.88858 0.88858 1.00000
C7 C 0.11142 0.38858 0.61142 1.00000
C8 C 0.38858 0.61142 0.11142 1.00000
Br1 Br 0.12500 0.12500 0.12500 1.00000
Br2 Br 0.37500 0.87500 0.62500 1.00000
Br3 Br 0.87500 0.62500 0.37500 1.00000
Br4 Br 0.62500 0.37500 0.87500 1.00000
N1 N 0.62500 0.62500 0.62500 1.00000
N2 N 0.87500 0.37500 0.12500 1.00000
N3 N 0.37500 0.12500 0.87500 1.00000
N4 N 0.12500 0.87500 0.37500 1.00000
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