IrPb(AuCl4)2
Alexandria ALEXAlex-ID: agm060011892 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_857_spg2
AuCl2 IrCl3 PbCl2 AuCl
2024-12-03 02:51:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060011892).
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 agm060011892
data_agm060011892
_cell_length_a 7.99533
_cell_length_b 8.86395
_cell_length_c 6.51532
_cell_angle_alpha 88.02841
_cell_angle_beta 105.95772
_cell_angle_gamma 117.00382
_cell_volume 393.33747
_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
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50000 0.00000 0.00000 1.00000
Au1 Au 0.77402 0.52361 0.03569 1.00000
Au2 Au 0.22598 0.47639 0.96431 1.00000
Cl1 Cl 0.78593 0.08767 0.76763 1.00000
Cl2 Cl 0.17512 0.27077 0.19980 1.00000
Cl3 Cl 0.79660 0.90484 0.22602 1.00000
Cl4 Cl 0.21407 0.91233 0.23237 1.00000
Cl5 Cl 0.82488 0.72923 0.80020 1.00000
Cl6 Cl 0.20340 0.09516 0.77398 1.00000
Cl7 Cl 0.72183 0.32011 0.26873 1.00000
Cl8 Cl 0.27817 0.67989 0.73127 1.00000
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