P4I5Br2
Alexandria ALEXAlex-ID: agm005656227 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_1051_spg12
PI2 P PBr3
2023-06-24 07:56:42.629699
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656227).
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 agm005656227
data_agm005656227
_cell_length_a 3.56819
_cell_length_b 21.61483
_cell_length_c 10.03410
_cell_angle_alpha 134.73716
_cell_angle_beta 80.02987
_cell_angle_gamma 114.05124
_cell_volume 494.22485
_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
P1 P 0.16316 0.21217 0.74477 1.00000
P2 P 0.73940 0.28484 0.95709 1.00000
P3 P 0.83684 0.78783 0.25523 1.00000
P4 P 0.26060 0.71516 0.04291 1.00000
I1 I 0.73014 0.05094 0.78734 1.00000
I2 I 0.26986 0.94906 0.21266 1.00000
I3 I 0.92539 0.54896 0.88955 1.00000
I4 I 0.50000 0.00000 0.00000 1.00000
I5 I 0.07461 0.45104 0.11045 1.00000
Br1 Br 0.36587 0.26810 0.61097 1.00000
Br2 Br 0.63413 0.73190 0.38903 1.00000
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