LaH6Ru
Alexandria ALEXAlex-ID: agm084070943 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_51_spg205
LaH5Ru H2
2025-03-22 05:12:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm084070943).
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 agm084070943
data_agm084070943
_cell_length_a 6.68254
_cell_length_b 6.68254
_cell_length_c 6.68254
_cell_angle_alpha 84.50895
_cell_angle_beta 84.50895
_cell_angle_gamma 84.50895
_cell_volume 294.55510
_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 0.24226 0.24241 0.74182 1.00000
La2 La 0.24241 0.74182 0.24226 1.00000
La3 La 0.74182 0.24226 0.24241 1.00000
La4 La 0.77522 0.77522 0.77522 1.00000
H1 H 0.86553 0.86567 0.43303 1.00000
H2 H 0.92067 0.24195 0.56510 1.00000
H3 H 0.12838 0.85010 0.84949 1.00000
H4 H 0.06359 0.06354 0.32601 1.00000
H5 H 0.85010 0.84949 0.12838 1.00000
H6 H 0.06354 0.32601 0.06359 1.00000
H7 H 0.86567 0.43303 0.86553 1.00000
H8 H 0.24195 0.56510 0.92067 1.00000
H9 H 0.56510 0.92067 0.24195 1.00000
H10 H 0.43303 0.86553 0.86567 1.00000
H11 H 0.32601 0.06359 0.06354 1.00000
H12 H 0.84949 0.12838 0.85010 1.00000
H13 H 0.60023 0.59993 0.15929 1.00000
H14 H 0.56478 0.24271 0.92088 1.00000
H15 H 0.50682 0.50690 0.78114 1.00000
H16 H 0.40115 0.40116 0.15040 1.00000
H17 H 0.50690 0.78114 0.50682 1.00000
H18 H 0.40116 0.15040 0.40115 1.00000
H19 H 0.59993 0.15929 0.60023 1.00000
H20 H 0.24271 0.92088 0.56478 1.00000
H21 H 0.92088 0.56478 0.24271 1.00000
H22 H 0.15929 0.60023 0.59993 1.00000
H23 H 0.15040 0.40115 0.40116 1.00000
H24 H 0.78114 0.50682 0.50690 1.00000
Ru1 Ru 0.72461 0.72448 0.31275 1.00000
Ru2 Ru 0.72448 0.31275 0.72461 1.00000
Ru3 Ru 0.31275 0.72461 0.72448 1.00000
Ru4 Ru 0.23124 0.23124 0.23124 1.00000
