PaSiBr
Alexandria ALEXAlex-ID: agm005677931 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_143_spg164
Pa5Si4 PaSi2 PaBr4
2023-06-18 10:50:53.197176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677931).
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 agm005677931
data_agm005677931
_cell_length_a 4.05100
_cell_length_b 4.05100
_cell_length_c 11.27361
_cell_angle_alpha 88.93530
_cell_angle_beta 88.93530
_cell_angle_gamma 60.00584
_cell_volume 160.19268
_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 0.99454 0.99454 0.65813 1.00000
Pa2 Pa 0.00546 0.00546 0.34187 1.00000
Si1 Si 0.66661 0.66661 0.50173 1.00000
Si2 Si 0.33339 0.33339 0.49827 1.00000
Br1 Br 0.67826 0.67826 0.16535 1.00000
Br2 Br 0.32174 0.32174 0.83465 1.00000
