PdI2Cl
Alexandria ALEXAlex-ID: agm005697901 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9048_spg33
PdI2 I PdCl2
2023-07-11 22:14:48.640852
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697901).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005697901
data_agm005697901
_cell_length_a 6.51001
_cell_length_b 7.05035
_cell_length_c 11.10117
_cell_angle_alpha 90.01279
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00001
_cell_volume 509.51991
_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
Pd1 Pd 0.99992 0.25003 0.59459 1.00000
Pd2 Pd 0.00008 0.74997 0.40541 1.00000
Pd3 Pd 0.49992 0.24997 0.90541 1.00000
Pd4 Pd 0.50008 0.75003 0.09459 1.00000
I1 I 0.72241 0.93020 0.91615 1.00000
I2 I 0.27759 0.06980 0.08385 1.00000
I3 I 0.22241 0.56980 0.58385 1.00000
I4 I 0.77759 0.43020 0.41615 1.00000
I5 I 0.72251 0.43016 0.08382 1.00000
I6 I 0.27749 0.56984 0.91618 1.00000
I7 I 0.22251 0.06984 0.41618 1.00000
I8 I 0.77749 0.93016 0.58382 1.00000
Cl1 Cl 0.25020 0.62670 0.25002 1.00000
Cl2 Cl 0.74980 0.37330 0.74998 1.00000
Cl3 Cl 0.75020 0.87330 0.24998 1.00000
Cl4 Cl 0.24980 0.12670 0.75002 1.00000
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