H2IrF6
Alexandria ALEXAlex-ID: agm005759211 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1213_spg14
IrF4 HF
2023-07-07 08:14:25.544059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759211).
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 agm005759211
data_agm005759211
_cell_length_a 4.64642
_cell_length_b 5.41646
_cell_length_c 9.28016
_cell_angle_alpha 90.00001
_cell_angle_beta 94.32153
_cell_angle_gamma 90.00000
_cell_volume 232.89106
_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
H1 H 0.98293 0.72931 0.92207 1.00000
H2 H 0.51707 0.22931 0.57793 1.00000
H3 H 0.48293 0.77069 0.42207 1.00000
H4 H 0.01707 0.27069 0.07793 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.00000 0.00000 0.50000 1.00000
F1 F 0.25506 0.81203 0.37284 1.00000
F2 F 0.28986 0.27455 0.52238 1.00000
F3 F 0.31151 0.33763 0.83556 1.00000
F4 F 0.18849 0.83763 0.66444 1.00000
F5 F 0.21014 0.77455 0.97762 1.00000
F6 F 0.24494 0.31203 0.12716 1.00000
F7 F 0.74494 0.18797 0.62716 1.00000
F8 F 0.71014 0.72545 0.47762 1.00000
F9 F 0.68849 0.66237 0.16444 1.00000
F10 F 0.81151 0.16237 0.33556 1.00000
F11 F 0.78986 0.22545 0.02238 1.00000
F12 F 0.75506 0.68797 0.87284 1.00000
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