BaGeH6
Alexandria ALEXAlex-ID: agm079295906 · 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
ABC6_24_spg2
GeH8 Ge BaH2
2025-05-27 18:47:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079295906).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm079295906
data_agm079295906
_cell_length_a 4.73016
_cell_length_b 6.21081
_cell_length_c 5.88387
_cell_angle_alpha 49.36025
_cell_angle_beta 60.42981
_cell_angle_gamma 59.25347
_cell_volume 109.26214
_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
Ba1 Ba 0.88507 0.72356 0.76343 1.00000
Ge1 Ge 0.25805 0.28229 0.38316 1.00000
H1 H 0.39327 0.89374 0.21702 1.00000
H2 H 0.26222 0.25799 0.67288 1.00000
H3 H 0.63613 0.43407 0.65940 1.00000
H4 H 0.34105 0.79296 0.21543 1.00000
H5 H 0.55495 0.39139 0.82845 1.00000
H6 H 0.66925 0.22400 0.26022 1.00000
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