Ni(PdI3)2
Alexandria ALEXAlex-ID: agm005757741 · 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
AB2C6_2972_spg12
PdI2 NiI2
2023-07-12 23:15:37.652758
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757741).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005757741
data_agm005757741
_cell_length_a 3.88808
_cell_length_b 7.93120
_cell_length_c 13.17350
_cell_angle_alpha 112.31547
_cell_angle_beta 90.00004
_cell_angle_gamma 104.18849
_cell_volume 362.37778
_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
Ni1 Ni 1.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.72306 0.44613 0.80830 1.00000
Pd2 Pd 0.27693 0.55389 0.19170 1.00000
I1 I 0.34755 0.69513 0.88815 1.00000
I2 I 0.65243 0.30489 0.11184 1.00000
I3 I 0.90154 0.80311 0.26730 1.00000
I4 I 0.60543 0.21087 0.46662 1.00000
I5 I 0.09844 0.19690 0.73270 1.00000
I6 I 0.39456 0.78913 0.53338 1.00000
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