FeHRu
Alexandria ALEXAlex-ID: agm005678368 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_9129_spg43
FeH Ru
2023-06-17 14:18:36.773806
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678368).
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 agm005678368
data_agm005678368
_cell_length_a 5.09617
_cell_length_b 5.09617
_cell_length_c 5.45113
_cell_angle_alpha 105.21216
_cell_angle_beta 105.21215
_cell_angle_gamma 116.01842
_cell_volume 110.52274
_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
Fe1 Fe 0.17076 0.42333 0.66508 1.00000
Fe2 Fe 0.17333 0.42076 0.16508 1.00000
Fe3 Fe 0.25568 0.00825 0.83492 1.00000
Fe4 Fe 0.75825 0.50568 0.33492 1.00000
H1 H 0.97405 0.96724 0.51700 1.00000
H2 H 0.20705 0.70024 0.98300 1.00000
H3 H 0.45024 0.45705 0.48300 1.00000
H4 H 0.71724 0.22405 0.01700 1.00000
Ru1 Ru 0.67113 0.91917 0.16589 1.00000
Ru2 Ru 0.25524 0.00328 0.33411 1.00000
Ru3 Ru 0.66917 0.92113 0.66589 1.00000
Ru4 Ru 0.75328 0.50524 0.83411 1.00000
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