Pr7FeBr12
Alexandria ALEXAlex-ID: agm005774553 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_6_spg148
Pr6FeBr10 Pr12Fe2Br17 Pr2Br5
2023-07-15 18:37:05.979143
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774553).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005774553
data_agm005774553
_cell_length_a 10.90657
_cell_length_b 9.57806
_cell_length_c 9.57806
_cell_angle_alpha 106.49264
_cell_angle_beta 112.30693
_cell_angle_gamma 112.30692
_cell_volume 741.67018
_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 0.10056 0.79601 0.08210 1.00000
Pr2 Pr 0.98155 0.08210 0.28609 1.00000
Pr3 Pr 0.69545 0.71391 0.79601 1.00000
Pr4 Pr 0.50000 0.00000 0.00000 1.00000
Pr5 Pr 0.30455 0.28609 0.20399 1.00000
Pr6 Pr 0.01845 0.91790 0.71391 1.00000
Pr7 Pr 0.89944 0.20399 0.91790 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.21959 0.53928 0.14738 1.00000
Br2 Br 0.92780 0.14738 0.60810 1.00000
Br3 Br 0.62136 0.78795 0.08168 1.00000
Br4 Br 0.46032 0.08168 0.29373 1.00000
Br5 Br 0.31969 0.39190 0.53928 1.00000
Br6 Br 0.16659 0.70627 0.78795 1.00000
Br7 Br 0.83341 0.29373 0.21205 1.00000
Br8 Br 0.68031 0.60810 0.46072 1.00000
Br9 Br 0.53968 0.91832 0.70627 1.00000
Br10 Br 0.37864 0.21205 0.91832 1.00000
Br11 Br 0.07220 0.85262 0.39190 1.00000
Br12 Br 0.78041 0.46072 0.85262 1.00000
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