K2MgCuH5
Alexandria ALEXAlex-ID: agm005157622 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_218_spg36
K4Mg3H10 KH7 KCuH2 Cu
2023-01-07 21:35:31.192337
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157622).
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 agm005157622
data_agm005157622
_cell_length_a 3.23133
_cell_length_b 7.49118
_cell_length_c 11.34327
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.45515
_cell_volume 268.11832
_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 0.86610 0.73220 0.83664 1.00000
K2 K 0.10454 0.20908 0.66875 1.00000
K3 K 0.13390 0.26780 0.33664 1.00000
K4 K 0.89546 0.79092 0.16875 1.00000
Mg1 Mg 0.81032 0.62064 0.53164 1.00000
Mg2 Mg 0.18968 0.37936 0.03164 1.00000
Cu1 Cu 0.56612 0.13223 0.92149 1.00000
Cu2 Cu 0.43388 0.86777 0.42149 1.00000
H1 H 0.31656 0.63312 0.01129 1.00000
H2 H 0.67808 0.35615 0.90780 1.00000
H3 H 0.50387 0.00774 0.80429 1.00000
H4 H 0.30532 0.61064 0.64771 1.00000
H5 H 0.95097 0.90195 0.49437 1.00000
H6 H 0.68344 0.36688 0.51129 1.00000
H7 H 0.32192 0.64385 0.40780 1.00000
H8 H 0.49613 0.99226 0.30429 1.00000
H9 H 0.69468 0.38936 0.14771 1.00000
H10 H 0.04903 0.09805 0.99437 1.00000
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