CsIn(H3Au)2
Alexandria ALEXAlex-ID: agm008024296 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_783_spg15
CsH6Au InAu
2024-08-14 04:53:12.039936
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008024296).
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 agm008024296
data_agm008024296
_cell_length_a 7.55486
_cell_length_b 7.55486
_cell_length_c 6.98977
_cell_angle_alpha 86.88768
_cell_angle_beta 86.88768
_cell_angle_gamma 115.90848
_cell_volume 356.96680
_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 0.84200 0.15800 0.25000 1.00000
Cs2 Cs 0.15800 0.84200 0.75000 1.00000
In1 In 0.39050 0.60950 0.25000 1.00000
In2 In 0.60950 0.39050 0.75000 1.00000
H1 H 0.38736 0.02184 0.34486 1.00000
H2 H 0.97816 0.61264 0.15514 1.00000
H3 H 0.61264 0.97816 0.65514 1.00000
H4 H 0.02184 0.38736 0.84486 1.00000
H5 H 0.37021 0.30481 0.60848 1.00000
H6 H 0.69519 0.62979 0.89152 1.00000
H7 H 0.62979 0.69519 0.39152 1.00000
H8 H 0.30481 0.37021 0.10848 1.00000
H9 H 0.55661 0.22498 0.95660 1.00000
H10 H 0.77502 0.44339 0.54340 1.00000
H11 H 0.44339 0.77502 0.04340 1.00000
H12 H 0.22498 0.55661 0.45660 1.00000
Au1 Au 0.20685 0.36283 0.73736 1.00000
Au2 Au 0.63717 0.79315 0.76264 1.00000
Au3 Au 0.79315 0.63717 0.26264 1.00000
Au4 Au 0.36283 0.20685 0.23736 1.00000
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