CsH2IrF8
Alexandria ALEXAlex-ID: agm007744360 · 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_14_spg1
CsIrF6 HF
2025-03-13 05:10:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007744360).
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 agm007744360
data_agm007744360
_cell_length_a 5.20642
_cell_length_b 7.10691
_cell_length_c 6.14211
_cell_angle_alpha 76.38522
_cell_angle_beta 72.17647
_cell_angle_gamma 76.62969
_cell_volume 207.14440
_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
Cs1 Cs 0.50000 0.50000 0.50000 1.00000
H1 H 0.82408 0.67753 0.86649 1.00000
H2 H 0.17592 0.32247 0.13351 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
F1 F 0.89437 0.13914 0.72856 1.00000
F2 F 0.28804 0.83560 0.81743 1.00000
F3 F 0.24589 0.18412 0.95466 1.00000
F4 F 0.10563 0.86086 0.27144 1.00000
F5 F 0.71196 0.16440 0.18257 1.00000
F6 F 0.75411 0.81588 0.04534 1.00000
F7 F 0.12805 0.41822 0.23503 1.00000
F8 F 0.87195 0.58178 0.76497 1.00000
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