Pr4C2Br5
Alexandria ALEXAlex-ID: agm002201796 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_5_spg12
Pr4C2Br5
2023-03-24 18:01:06.932233
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201796).
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 agm002201796
data_agm002201796
_cell_length_a 3.96298
_cell_length_b 8.38025
_cell_length_c 10.04876
_cell_angle_alpha 105.09552
_cell_angle_beta 101.37564
_cell_angle_gamma 89.99883
_cell_volume 315.41598
_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
Pr1 Pr 0.00025 0.29734 0.00047 1.00000
Pr2 Pr 0.34281 0.39403 0.68580 1.00000
Pr3 Pr 0.99975 0.70266 0.99953 1.00000
Pr4 Pr 0.65719 0.60597 0.31420 1.00000
C1 C 0.53698 0.52420 0.07390 1.00000
C2 C 0.46302 0.47580 0.92610 1.00000
Br1 Br 0.16701 0.33699 0.33379 1.00000
Br2 Br 0.16007 0.87398 0.31997 1.00000
Br3 Br 0.83993 0.12602 0.68003 1.00000
Br4 Br 0.83299 0.66301 0.66621 1.00000
Br5 Br 0.50000 0.00000 0.00000 1.00000
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