Be3As2H6Ru
Alexandria ALEXAlex-ID: agm071150141 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_632_spg212
BeH2 As2Ru
2024-08-06 21:19:53.395610
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071150141).
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 agm071150141
data_agm071150141
_cell_length_a 7.87875
_cell_length_b 7.87875
_cell_length_c 7.87875
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 489.07158
_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
Be1 Be 0.62500 0.26681 0.98319 1.00000
Be2 Be 0.87500 0.73319 0.48319 1.00000
Be3 Be 0.37500 0.76681 0.51681 1.00000
Be4 Be 0.12500 0.23319 0.01681 1.00000
Be5 Be 0.98319 0.62500 0.26681 1.00000
Be6 Be 0.48319 0.87500 0.73319 1.00000
Be7 Be 0.51681 0.37500 0.76681 1.00000
Be8 Be 0.01681 0.12500 0.23319 1.00000
Be9 Be 0.26681 0.98319 0.62500 1.00000
Be10 Be 0.73319 0.48319 0.87500 1.00000
Be11 Be 0.76681 0.51681 0.37500 1.00000
Be12 Be 0.23319 0.01681 0.12500 1.00000
As1 As 0.95146 0.95146 0.95146 1.00000
As2 As 0.54854 0.04854 0.45146 1.00000
As3 As 0.04854 0.45146 0.54854 1.00000
As4 As 0.45146 0.54854 0.04854 1.00000
As5 As 0.20146 0.70146 0.79854 1.00000
As6 As 0.29854 0.29854 0.29854 1.00000
As7 As 0.70146 0.79854 0.20146 1.00000
As8 As 0.79854 0.20146 0.70146 1.00000
H1 H 0.50376 0.64782 0.44732 1.00000
H2 H 0.99624 0.35218 0.94732 1.00000
H3 H 0.49624 0.14782 0.05268 1.00000
H4 H 0.00376 0.85218 0.55268 1.00000
H5 H 0.44732 0.50376 0.64782 1.00000
H6 H 0.94732 0.99624 0.35218 1.00000
H7 H 0.05268 0.49624 0.14782 1.00000
H8 H 0.55268 0.00376 0.85218 1.00000
H9 H 0.64782 0.44732 0.50376 1.00000
H10 H 0.35218 0.94732 0.99624 1.00000
H11 H 0.14782 0.05268 0.49624 1.00000
H12 H 0.85218 0.55268 0.00376 1.00000
H13 H 0.89782 0.25376 0.30268 1.00000
H14 H 0.60218 0.74624 0.80268 1.00000
H15 H 0.39782 0.24624 0.69732 1.00000
H16 H 0.10218 0.75376 0.19732 1.00000
H17 H 0.75376 0.19732 0.10218 1.00000
H18 H 0.24624 0.69732 0.39782 1.00000
H19 H 0.74624 0.80268 0.60218 1.00000
H20 H 0.25376 0.30268 0.89782 1.00000
H21 H 0.69732 0.39782 0.24624 1.00000
H22 H 0.19732 0.10218 0.75376 1.00000
H23 H 0.30268 0.89782 0.25376 1.00000
H24 H 0.80268 0.60218 0.74624 1.00000
Ru1 Ru 0.62500 0.62500 0.62500 1.00000
Ru2 Ru 0.87500 0.37500 0.12500 1.00000
Ru3 Ru 0.37500 0.12500 0.87500 1.00000
Ru4 Ru 0.12500 0.87500 0.37500 1.00000
