K2Pr6FeBr12
Alexandria ALEXAlex-ID: agm020554189 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D12_20_spg14
K2Pr6FeBr12
2024-11-11 04:55:28.382931
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020554189).
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 agm020554189
data_agm020554189
_cell_length_a 18.36454
_cell_length_b 9.44774
_cell_length_c 9.50957
_cell_angle_alpha 70.94658
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1559.54954
_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
K1 K 0.29631 0.08934 0.53158 1.00000
K2 K 0.79631 0.41066 0.46842 1.00000
K3 K 0.70369 0.91066 0.46842 1.00000
K4 K 0.20369 0.58934 0.53158 1.00000
Pr1 Pr 0.45325 0.23264 0.99208 1.00000
Pr2 Pr 0.64728 0.39754 0.01374 1.00000
Pr3 Pr 0.54675 0.76736 0.00792 1.00000
Pr4 Pr 0.99158 0.10138 0.70101 1.00000
Pr5 Pr 0.50842 0.60138 0.70101 1.00000
Pr6 Pr 0.85272 0.89754 0.01374 1.00000
Pr7 Pr 0.04675 0.73264 0.99208 1.00000
Pr8 Pr 0.14728 0.10246 0.98626 1.00000
Pr9 Pr 0.95325 0.26736 0.00792 1.00000
Pr10 Pr 0.00842 0.89862 0.29899 1.00000
Pr11 Pr 0.49158 0.39862 0.29899 1.00000
Pr12 Pr 0.35272 0.60246 0.98626 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.06289 0.59548 0.32016 1.00000
Br2 Br 0.20606 0.81783 0.94567 1.00000
Br3 Br 0.17139 0.97476 0.31514 1.00000
Br4 Br 0.70606 0.68217 0.05433 1.00000
Br5 Br 0.43711 0.09548 0.32016 1.00000
Br6 Br 0.53867 0.68847 0.34419 1.00000
Br7 Br 0.46133 0.31153 0.65581 1.00000
Br8 Br 0.10076 0.41150 0.98173 1.00000
Br9 Br 0.56289 0.90452 0.67984 1.00000
Br10 Br 0.85130 0.77653 0.34955 1.00000
Br11 Br 0.35130 0.72347 0.65045 1.00000
Br12 Br 0.67139 0.52524 0.68486 1.00000
Br13 Br 0.60076 0.08850 0.01827 1.00000
Br14 Br 0.03867 0.81153 0.65581 1.00000
Br15 Br 0.79394 0.18217 0.05433 1.00000
Br16 Br 0.29394 0.31783 0.94567 1.00000
Br17 Br 0.89924 0.58850 0.01827 1.00000
Br18 Br 0.39924 0.91150 0.98173 1.00000
Br19 Br 0.93711 0.40452 0.67984 1.00000
Br20 Br 0.64870 0.27653 0.34955 1.00000
Br21 Br 0.14870 0.22347 0.65045 1.00000
Br22 Br 0.82861 0.02524 0.68486 1.00000
Br23 Br 0.96133 0.18847 0.34419 1.00000
Br24 Br 0.32861 0.47476 0.31514 1.00000
