Cs2H6Au
Alexandria ALEXAlex-ID: agm005693337 · 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
AB2C6_2653_spg12
CsH CsH6Au CsH2Au
2023-07-12 20:28:12.647807
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693337).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005693337
data_agm005693337
_cell_length_a 7.46488
_cell_length_b 7.46488
_cell_length_c 9.74987
_cell_angle_alpha 114.18835
_cell_angle_beta 114.18836
_cell_angle_gamma 70.00162
_cell_volume 442.08577
_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 0.18255 0.68509 0.67611 1.00000
Cs2 Cs 0.68509 0.18255 0.67611 1.00000
Cs3 Cs 0.81745 0.31491 0.32389 1.00000
Cs4 Cs 0.31491 0.81745 0.32389 1.00000
H1 H 0.91336 0.91336 0.38033 1.00000
H2 H 0.08664 0.08664 0.61967 1.00000
H3 H 0.71741 0.71741 0.57215 1.00000
H4 H 0.28259 0.28259 0.42785 1.00000
H5 H 0.03572 0.47153 0.97529 1.00000
H6 H 0.47153 0.03572 0.97529 1.00000
H7 H 0.96428 0.52847 0.02471 1.00000
H8 H 0.52847 0.96428 0.02471 1.00000
H9 H 0.03547 0.03547 0.01887 1.00000
H10 H 0.96453 0.96453 0.98113 1.00000
H11 H 0.38788 0.38788 0.90160 1.00000
H12 H 0.61212 0.61212 0.09840 1.00000
Au1 Au 0.23696 0.23696 0.76182 1.00000
Au2 Au 0.76304 0.76304 0.23818 1.00000
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