Th2Fe2Pb3
Alexandria ALEXAlex-ID: agm010098438 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_6_spg65
Th5Pb4 Fe ThPb2
2024-06-24 11:55:12.005556
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010098438).
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 agm010098438
data_agm010098438
_cell_length_a 10.38834
_cell_length_b 10.38834
_cell_length_c 4.12926
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 156.68369
_cell_volume 176.37951
_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
Th1 Th 0.67507 0.32493 0.00000 1.00000
Th2 Th 0.32493 0.67507 0.00000 1.00000
Fe1 Fe 0.77721 0.22279 0.50000 1.00000
Fe2 Fe 0.22279 0.77721 0.50000 1.00000
Pb1 Pb 0.91660 0.08340 0.50000 1.00000
Pb2 Pb 0.08340 0.91660 0.50000 1.00000
Pb3 Pb 0.50000 0.50000 0.00000 1.00000
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