Yb(BeH4)2
Alexandria ALEXAlex-ID: agm098969905 · 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
AB2C8_460_spg12
YbBeH4 BeH4
2025-05-27 07:10:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098969905).
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 agm098969905
data_agm098969905
_cell_length_a 3.90979
_cell_length_b 6.00882
_cell_length_c 5.41503
_cell_angle_alpha 79.20004
_cell_angle_beta 66.91514
_cell_angle_gamma 100.61737
_cell_volume 110.18225
_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 0.50000 0.50000 0.50000 1.00000
Be1 Be 0.23219 0.53888 0.06224 1.00000
Be2 Be 0.76781 0.46112 0.93776 1.00000
H1 H 0.34716 0.06974 0.71620 1.00000
H2 H 0.65284 0.93026 0.28380 1.00000
H3 H 0.16825 0.06394 0.69019 1.00000
H4 H 0.83175 0.93606 0.30981 1.00000
H5 H 0.16719 0.65771 0.27850 1.00000
H6 H 0.83281 0.34229 0.72150 1.00000
H7 H 0.62917 0.66030 0.82987 1.00000
H8 H 0.37083 0.33970 0.17013 1.00000
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