Bi2PdI9
Alexandria ALEXAlex-ID: agm102029162 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_746_spg1
PdI2 I BiI3
2025-05-23 23:29:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm102029162).
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 agm102029162
data_agm102029162
_cell_length_a 4.40304
_cell_length_b 17.87757
_cell_length_c 11.56540
_cell_angle_alpha 129.75446
_cell_angle_beta 98.04200
_cell_angle_gamma 82.99589
_cell_volume 692.37719
_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
Bi1 Bi 0.93094 0.67170 0.42697 1.00000
Bi2 Bi 0.92058 0.34553 0.69686 1.00000
Pd1 Pd 0.04345 0.74922 0.15568 1.00000
I1 I 0.51343 0.72791 0.00370 1.00000
I2 I 0.02638 0.56485 0.06196 1.00000
I3 I 0.97412 0.79491 0.74943 1.00000
I4 I 0.48500 0.53167 0.38068 1.00000
I5 I 0.49354 0.28082 0.81066 1.00000
I6 I 0.89522 0.16180 0.38973 1.00000
I7 I 0.34629 0.43037 0.61563 1.00000
I8 I 0.01092 0.93392 0.27413 1.00000
I9 I 0.36013 0.80731 0.43456 1.00000
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