PaCoBr
Alexandria ALEXAlex-ID: agm005678005 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_8468_spg166
Pa3Co5 PaCo PaBr4
2023-06-17 05:37:31.762665
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678005).
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 agm005678005
data_agm005678005
_cell_length_a 3.95036
_cell_length_b 3.95036
_cell_length_c 11.57391
_cell_angle_alpha 90.10681
_cell_angle_beta 99.71477
_cell_angle_gamma 120.00976
_cell_volume 153.36929
_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
Pa1 Pa 0.89853 0.44851 0.34704 1.00000
Pa2 Pa 0.10147 0.55149 0.65296 1.00000
Co1 Co 0.30755 0.15356 0.46111 1.00000
Co2 Co 0.69245 0.84644 0.53889 1.00000
Br1 Br 0.55549 0.27960 0.83510 1.00000
Br2 Br 0.44451 0.72040 0.16490 1.00000
