Cd2C9Br7N3
Alexandria ALEXAlex-ID: agm005232089 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7D9_3_spg186
Cd(BrN)2 CdBr2 Br C
2024-10-20 10:13:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232089).
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 agm005232089
data_agm005232089
_cell_length_a 14.84638
_cell_length_b 14.84638
_cell_length_c 7.66610
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1463.34304
_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
Cd1 Cd 0.00000 0.00000 0.61127 1.00000
Cd2 Cd 0.00000 0.00000 0.11127 1.00000
Cd3 Cd 0.33333 0.66667 0.41884 1.00000
Cd4 Cd 0.66667 0.33333 0.91884 1.00000
C1 C 0.76243 0.23757 0.20171 1.00000
C2 C 0.47515 0.23757 0.20171 1.00000
C3 C 0.76243 0.52485 0.20171 1.00000
C4 C 0.23757 0.76243 0.70171 1.00000
C5 C 0.52485 0.76243 0.70171 1.00000
C6 C 0.23757 0.47515 0.70171 1.00000
C7 C 0.86524 0.22768 0.47287 1.00000
C8 C 0.36243 0.13476 0.47287 1.00000
C9 C 0.77232 0.63757 0.47287 1.00000
C10 C 0.36243 0.22768 0.47287 1.00000
C11 C 0.77232 0.13476 0.47287 1.00000
C12 C 0.86524 0.63757 0.47287 1.00000
C13 C 0.13476 0.77232 0.97287 1.00000
C14 C 0.63757 0.86524 0.97287 1.00000
C15 C 0.22768 0.36243 0.97287 1.00000
C16 C 0.63757 0.77232 0.97287 1.00000
C17 C 0.22768 0.86524 0.97287 1.00000
C18 C 0.13476 0.36243 0.97287 1.00000
Br1 Br 0.33333 0.66667 0.10109 1.00000
Br2 Br 0.66667 0.33333 0.60109 1.00000
Br3 Br 0.08044 0.91956 0.86258 1.00000
Br4 Br 0.83911 0.91956 0.86258 1.00000
Br5 Br 0.08044 0.16089 0.86258 1.00000
Br6 Br 0.91956 0.08044 0.36258 1.00000
Br7 Br 0.16089 0.08044 0.36258 1.00000
Br8 Br 0.91956 0.83911 0.36258 1.00000
Br9 Br 0.40945 0.59055 0.67061 1.00000
Br10 Br 0.18110 0.59055 0.67061 1.00000
Br11 Br 0.40945 0.81890 0.67061 1.00000
Br12 Br 0.59055 0.40945 0.17061 1.00000
Br13 Br 0.81890 0.40945 0.17061 1.00000
Br14 Br 0.59055 0.18110 0.17061 1.00000
N1 N 0.78796 0.21204 0.34021 1.00000
N2 N 0.42407 0.21204 0.34021 1.00000
N3 N 0.78796 0.57593 0.34021 1.00000
N4 N 0.21204 0.78796 0.84021 1.00000
N5 N 0.57593 0.78796 0.84021 1.00000
N6 N 0.21204 0.42407 0.84021 1.00000
