Cs3(CuH3)2
Alexandria ALEXAlex-ID: agm006541561 · 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
A2B3C6_0_spg12
CsH2 CsCuH2
2024-03-04 00:11:33.871571
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006541561).
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 agm006541561
data_agm006541561
_cell_length_a 6.56242
_cell_length_b 6.56242
_cell_length_c 7.09709
_cell_angle_alpha 69.24656
_cell_angle_beta 69.24656
_cell_angle_gamma 57.23424
_cell_volume 235.13988
_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 0.72870 0.72870 0.80788 1.00000
Cs2 Cs 0.27130 0.27130 0.19212 1.00000
Cs3 Cs 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.93508 0.93508 0.18286 1.00000
Cu2 Cu 0.06492 0.06492 0.81714 1.00000
H1 H 0.78613 0.78613 0.32309 1.00000
H2 H 0.77389 0.15239 0.86015 1.00000
H3 H 0.84761 0.22611 0.13985 1.00000
H4 H 0.22611 0.84761 0.13985 1.00000
H5 H 0.15239 0.77389 0.86015 1.00000
H6 H 0.21387 0.21387 0.67691 1.00000
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