Yb(BeH3)2
Alexandria ALEXAlex-ID: agm005654464 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1704_spg2
YbBeH4 BeH2
2023-06-12 12:45:46.625622
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654464).
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 agm005654464
data_agm005654464
_cell_length_a 4.83888
_cell_length_b 4.99719
_cell_length_c 4.29367
_cell_angle_alpha 71.40029
_cell_angle_beta 57.77976
_cell_angle_gamma 76.32647
_cell_volume 82.96286
_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
Yb1 Yb 0.00000 0.00000 0.00000 1.00000
Be1 Be 0.64696 0.64228 0.76208 1.00000
Be2 Be 0.35304 0.35772 0.23792 1.00000
H1 H 0.56173 0.75684 0.47967 1.00000
H2 H 0.91809 0.75830 0.69136 1.00000
H3 H 0.64495 0.33043 0.87450 1.00000
H4 H 0.43827 0.24316 0.52033 1.00000
H5 H 0.08191 0.24170 0.30864 1.00000
H6 H 0.35505 0.66957 0.12550 1.00000
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