La7FeBr12
Alexandria ALEXAlex-ID: agm005774522 · 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
La12Fe2Br17 La2Br5 La10Fe2Br15
2023-07-15 19:01:50.839353
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774522).
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 agm005774522
data_agm005774522
_cell_length_a 9.67138
_cell_length_b 9.67138
_cell_length_c 9.67138
_cell_angle_alpha 106.30894
_cell_angle_beta 106.30892
_cell_angle_gamma 106.30894
_cell_volume 767.13400
_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
La1 La 0.98361 0.69544 0.89609 1.00000
La2 La 0.30456 0.10391 0.01639 1.00000
La3 La 0.10391 0.01639 0.30456 1.00000
La4 La 0.50000 0.50000 0.50000 1.00000
La5 La 0.89609 0.98361 0.69544 1.00000
La6 La 0.69544 0.89609 0.98361 1.00000
La7 La 0.01639 0.30456 0.10391 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.93195 0.32407 0.78485 1.00000
Br2 Br 0.67593 0.21515 0.06805 1.00000
Br3 Br 0.46011 0.16641 0.37448 1.00000
Br4 Br 0.83359 0.62552 0.53989 1.00000
Br5 Br 0.21515 0.06805 0.67593 1.00000
Br6 Br 0.62552 0.53989 0.83359 1.00000
Br7 Br 0.37448 0.46011 0.16641 1.00000
Br8 Br 0.78485 0.93195 0.32407 1.00000
Br9 Br 0.16641 0.37448 0.46011 1.00000
Br10 Br 0.53989 0.83359 0.62552 1.00000
Br11 Br 0.32407 0.78485 0.93195 1.00000
Br12 Br 0.06805 0.67593 0.21515 1.00000
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