La(Th2Fe)4
Alexandria ALEXAlex-ID: agm098110550 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_787_spg8
Th2Fe7 Th7Fe3 La4Fe
2025-06-21 10:33:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098110550).
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 agm098110550
data_agm098110550
_cell_length_a 3.84882
_cell_length_b 10.65798
_cell_length_c 10.59256
_cell_angle_alpha 54.99062
_cell_angle_beta 79.43114
_cell_angle_gamma 79.48349
_cell_volume 348.23840
_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 0.49232 0.06380 0.02525 1.00000
Th1 Th 0.31996 0.06581 0.37564 1.00000
Th2 Th 0.13898 0.77165 0.02646 1.00000
Th3 Th 0.45964 0.48563 0.67238 1.00000
Th4 Th 0.12553 0.17006 0.65340 1.00000
Th5 Th 0.97226 0.77910 0.36082 1.00000
Th6 Th 0.65997 0.44789 0.30651 1.00000
Th7 Th 0.84598 0.35584 0.03114 1.00000
Th8 Th 0.78660 0.75138 0.75359 1.00000
Fe1 Fe 0.64954 0.95692 0.82036 1.00000
Fe2 Fe 0.26912 0.53541 0.00397 1.00000
Fe3 Fe 0.05063 0.50267 0.46792 1.00000
Fe4 Fe 0.72948 0.11385 0.50258 1.00000
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