Rb3H2IrSe3
Alexandria ALEXAlex-ID: agm071290911 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3_109_spg212
Rb(IrSe2)4 RbHSe Rb2Se Ir
2024-08-06 20:57:10.764130
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071290911).
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 agm071290911
data_agm071290911
_cell_length_a 12.20088
_cell_length_b 12.20088
_cell_length_c 12.20088
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1816.24231
_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
Rb1 Rb 0.62500 0.80941 0.44059 1.00000
Rb2 Rb 0.87500 0.19059 0.94059 1.00000
Rb3 Rb 0.37500 0.30941 0.05941 1.00000
Rb4 Rb 0.12500 0.69059 0.55941 1.00000
Rb5 Rb 0.44059 0.62500 0.80941 1.00000
Rb6 Rb 0.94059 0.87500 0.19059 1.00000
Rb7 Rb 0.05941 0.37500 0.30941 1.00000
Rb8 Rb 0.55941 0.12500 0.69059 1.00000
Rb9 Rb 0.80941 0.44059 0.62500 1.00000
Rb10 Rb 0.19059 0.94059 0.87500 1.00000
Rb11 Rb 0.30941 0.05941 0.37500 1.00000
Rb12 Rb 0.69059 0.55941 0.12500 1.00000
H1 H 0.04397 0.04397 0.04397 1.00000
H2 H 0.45603 0.95603 0.54397 1.00000
H3 H 0.95603 0.54397 0.45603 1.00000
H4 H 0.54397 0.45603 0.95603 1.00000
H5 H 0.29397 0.79397 0.70603 1.00000
H6 H 0.20603 0.20603 0.20603 1.00000
H7 H 0.79397 0.70603 0.29397 1.00000
H8 H 0.70603 0.29397 0.79397 1.00000
Ir1 Ir 0.12500 0.12500 0.12500 1.00000
Ir2 Ir 0.37500 0.87500 0.62500 1.00000
Ir3 Ir 0.87500 0.62500 0.37500 1.00000
Ir4 Ir 0.62500 0.37500 0.87500 1.00000
Se1 Se 0.62500 0.23697 0.01303 1.00000
Se2 Se 0.87500 0.76303 0.51303 1.00000
Se3 Se 0.37500 0.73697 0.48697 1.00000
Se4 Se 0.12500 0.26303 0.98697 1.00000
Se5 Se 0.01303 0.62500 0.23697 1.00000
Se6 Se 0.51303 0.87500 0.76303 1.00000
Se7 Se 0.48697 0.37500 0.73697 1.00000
Se8 Se 0.98697 0.12500 0.26303 1.00000
Se9 Se 0.23697 0.01303 0.62500 1.00000
Se10 Se 0.76303 0.51303 0.87500 1.00000
Se11 Se 0.73697 0.48697 0.37500 1.00000
Se12 Se 0.26303 0.98697 0.12500 1.00000
