PrFeSe2BrO6
Alexandria ALEXAlex-ID: agm010911345 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E6_27_spg2
PrFeSe2BrO6
2024-05-05 02:59:23.449833
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010911345).
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 agm010911345
data_agm010911345
_cell_length_a 7.20466
_cell_length_b 7.39094
_cell_length_c 8.29782
_cell_angle_alpha 87.43917
_cell_angle_beta 107.03940
_cell_angle_gamma 115.08025
_cell_volume 381.00824
_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 0.81899 0.17265 0.47039 1.00000
Pr2 Pr 0.18101 0.82735 0.52961 1.00000
Fe1 Fe 0.18604 0.89690 0.01840 1.00000
Fe2 Fe 0.81396 0.10310 0.98160 1.00000
Se1 Se 0.82947 0.52291 0.17741 1.00000
Se2 Se 0.17053 0.47709 0.82259 1.00000
Se3 Se 0.70844 0.74800 0.68610 1.00000
Se4 Se 0.29156 0.25200 0.31390 1.00000
Br1 Br 0.43755 0.15918 0.83586 1.00000
Br2 Br 0.56245 0.84082 0.16414 1.00000
O1 O 0.11452 0.68563 0.82180 1.00000
O2 O 0.17731 0.48218 0.61541 1.00000
O3 O 0.44602 0.12237 0.39032 1.00000
O4 O 0.88548 0.31437 0.17820 1.00000
O5 O 0.09446 0.10908 0.40436 1.00000
O6 O 0.16980 0.15111 0.10459 1.00000
O7 O 0.08349 0.72195 0.21588 1.00000
O8 O 0.82269 0.51782 0.38459 1.00000
O9 O 0.91651 0.27805 0.78412 1.00000
O10 O 0.55398 0.87763 0.60968 1.00000
O11 O 0.83020 0.84889 0.89541 1.00000
O12 O 0.90554 0.89092 0.59564 1.00000
