Ir4PdS8
Alexandria ALEXAlex-ID: agm061134852 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_11_spg216
PdS Ir2S3 IrS2
2024-10-02 08:50:14.007059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm061134852).
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 agm061134852
data_agm061134852
_cell_length_a 7.04100
_cell_length_b 7.04100
_cell_length_c 7.04100
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 246.82428
_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 0.88746 0.37085 0.37085 1.00000
Ir2 Ir 0.37085 0.37085 0.88746 1.00000
Ir3 Ir 0.37085 0.37085 0.37085 1.00000
Ir4 Ir 0.37085 0.88746 0.37085 1.00000
Pd1 Pd 0.75000 0.75000 0.75000 1.00000
S1 S 0.59977 0.13341 0.13341 1.00000
S2 S 0.13341 0.13341 0.59977 1.00000
S3 S 0.13341 0.13341 0.13341 1.00000
S4 S 0.13341 0.59977 0.13341 1.00000
S5 S 0.16582 0.61139 0.61139 1.00000
S6 S 0.61139 0.61139 0.16582 1.00000
S7 S 0.61139 0.61139 0.61139 1.00000
S8 S 0.61139 0.16582 0.61139 1.00000
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