NiIr2F8
Alexandria ALEXAlex-ID: agm005996855 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_1441_spg71
IrF4 NiIrF6 Ir
2023-09-26 21:12:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996855).
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 agm005996855
data_agm005996855
_cell_length_a 4.04791
_cell_length_b 7.34901
_cell_length_c 6.05109
_cell_angle_alpha 127.40213
_cell_angle_beta 77.04238
_cell_angle_gamma 90.00474
_cell_volume 137.18524
_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
Ni1 Ni 0.00000 0.00000 0.99999 1.00000
Ir1 Ir 0.12671 0.36945 0.73892 1.00000
Ir2 Ir 0.87329 0.63055 0.26106 1.00000
F1 F 0.36616 0.64345 0.28700 1.00000
F2 F 0.63384 0.35655 0.71297 1.00000
F3 F 0.83754 0.90111 0.27026 1.00000
F4 F 0.30221 0.13541 0.27097 1.00000
F5 F 0.16230 0.63084 0.72975 1.00000
F6 F 0.16246 0.09890 0.72973 1.00000
F7 F 0.69779 0.86459 0.72902 1.00000
F8 F 0.83770 0.36916 0.27024 1.00000
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