La2Zn2Rh5Pb
Alexandria ALEXAlex-ID: agm005141997 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_50_spg127
LaRhPb LaRh2Pb La3Zn2Rh7 ZnRh
2022-07-15 06:47:14.037158
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005141997).
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 agm005141997
data_agm005141997
_cell_length_a 3.77538
_cell_length_b 9.90507
_cell_length_c 9.90507
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 370.40423
_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 0.00000 0.67665 0.17665 1.00000
La2 La 0.00000 0.32335 0.82335 1.00000
La3 La 0.00000 0.17665 0.32335 1.00000
La4 La 0.00000 0.82335 0.67665 1.00000
Zn1 Zn 0.00000 0.12016 0.62016 1.00000
Zn2 Zn 0.00000 0.87984 0.37984 1.00000
Zn3 Zn 0.00000 0.62016 0.87984 1.00000
Zn4 Zn 0.00000 0.37984 0.12016 1.00000
Rh1 Rh 0.50000 0.21243 0.06850 1.00000
Rh2 Rh 0.50000 0.78757 0.93150 1.00000
Rh3 Rh 0.50000 0.06850 0.78757 1.00000
Rh4 Rh 0.50000 0.71243 0.43150 1.00000
Rh5 Rh 0.50000 0.93150 0.21243 1.00000
Rh6 Rh 0.50000 0.28757 0.56850 1.00000
Rh7 Rh 0.50000 0.56850 0.71243 1.00000
Rh8 Rh 0.50000 0.43150 0.28757 1.00000
Rh9 Rh 0.50000 0.50000 0.00000 1.00000
Rh10 Rh 0.50000 0.00000 0.50000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.00000 0.50000 0.50000 1.00000
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