LaCu3GeH6
Alexandria ALEXAlex-ID: agm006769578 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_2_spg146
LaCuH4 La(CuGe)2 Cu GeH8
2025-05-27 01:50:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006769578).
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 agm006769578
data_agm006769578
_cell_length_a 4.55535
_cell_length_b 4.64039
_cell_length_c 5.45462
_cell_angle_alpha 92.82359
_cell_angle_beta 86.51776
_cell_angle_gamma 89.66355
_cell_volume 114.94578
_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
La1 La 0.44480 0.42207 0.39398 1.00000
Cu1 Cu 0.88009 0.94033 0.56865 1.00000
Cu2 Cu 0.46297 0.78693 0.89324 1.00000
Cu3 Cu 0.96399 0.50151 0.87652 1.00000
Ge1 Ge 0.95555 0.01850 0.08945 1.00000
H1 H 0.50240 0.92600 0.60814 1.00000
H2 H 0.96247 0.64897 0.40746 1.00000
H3 H 0.30702 0.45891 0.83474 1.00000
H4 H 0.36547 0.96293 0.15373 1.00000
H5 H 0.94061 0.28384 0.60640 1.00000
H6 H 0.64409 0.47947 0.99715 1.00000
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