IrSF
Alexandria ALEXAlex-ID: agm005676325 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_61_spg62
SF6 Ir2S3 Ir
2023-06-17 09:04:50.515199
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676325).
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 agm005676325
data_agm005676325
_cell_length_a 3.34666
_cell_length_b 6.08496
_cell_length_c 10.45441
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 212.89689
_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 0.75000 0.60365 0.37115 1.00000
Ir2 Ir 0.75000 0.10365 0.12885 1.00000
Ir3 Ir 0.25000 0.89635 0.87115 1.00000
Ir4 Ir 0.25000 0.39635 0.62885 1.00000
S1 S 0.25000 0.20704 0.00036 1.00000
S2 S 0.75000 0.29296 0.50036 1.00000
S3 S 0.75000 0.79296 0.99964 1.00000
S4 S 0.25000 0.70704 0.49964 1.00000
F1 F 0.25000 0.50024 0.24696 1.00000
F2 F 0.25000 0.00024 0.25304 1.00000
F3 F 0.75000 0.49976 0.75304 1.00000
F4 F 0.75000 0.99976 0.74696 1.00000
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