La3In8Pd3
Alexandria ALEXAlex-ID: agm005688570 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_19_spg12
La4In12Pd La5In11Pd6 La2In5Pd3
2023-06-29 11:52:37.908671
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688570).
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 agm005688570
data_agm005688570
_cell_length_a 4.89992
_cell_length_b 8.98566
_cell_length_c 9.01019
_cell_angle_alpha 65.34765
_cell_angle_beta 74.22206
_cell_angle_gamma 74.17787
_cell_volume 341.16818
_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 0.28476 0.71764 0.71285 1.00000
La2 La 0.71524 0.28236 0.28715 1.00000
La3 La 0.00000 0.00000 0.00000 1.00000
In1 In 0.13978 0.15653 0.56391 1.00000
In2 In 0.86022 0.84347 0.43609 1.00000
In3 In 0.84945 0.43641 0.86469 1.00000
In4 In 0.15055 0.56359 0.13531 1.00000
In5 In 0.50659 0.65804 0.32878 1.00000
In6 In 0.49341 0.34196 0.67122 1.00000
In7 In 0.35110 0.02723 0.27057 1.00000
In8 In 0.64890 0.97277 0.72943 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
Pd2 Pd 0.65296 0.69302 0.00107 1.00000
Pd3 Pd 0.34704 0.30698 0.99893 1.00000
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