K2CdH5
Alexandria ALEXAlex-ID: agm003473136 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_2_spg63
KH7 CdH4 K2CdH4
2022-02-20 18:43:32.785274
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003473136).
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 agm003473136
data_agm003473136
_cell_length_a 4.42889
_cell_length_b 6.61523
_cell_length_c 11.14969
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.55728
_cell_volume 307.81857
_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
K1 K 0.85645 0.71289 0.41816 1.00000
K2 K 0.85645 0.71289 0.08184 1.00000
K3 K 0.14355 0.28711 0.58184 1.00000
K4 K 0.14355 0.28711 0.91816 1.00000
Cd1 Cd 0.83577 0.67154 0.75000 1.00000
Cd2 Cd 0.16423 0.32846 0.25000 1.00000
H1 H 0.94236 0.88472 0.86614 1.00000
H2 H 0.94236 0.88472 0.63386 1.00000
H3 H 0.26679 0.53358 0.37448 1.00000
H4 H 0.26679 0.53358 0.12552 1.00000
H5 H 0.68613 0.37225 0.25000 1.00000
H6 H 0.31387 0.62775 0.75000 1.00000
H7 H 0.73321 0.46642 0.62552 1.00000
H8 H 0.73321 0.46642 0.87448 1.00000
H9 H 0.05764 0.11528 0.13386 1.00000
H10 H 0.05764 0.11528 0.36614 1.00000
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