Cr2H5Ru2
Alexandria ALEXAlex-ID: agm007136865 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1008_spg46
CrH2Ru H2
2024-01-27 16:35:28.032672
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007136865).
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 agm007136865
data_agm007136865
_cell_length_a 8.27858
_cell_length_b 8.27858
_cell_length_c 8.27858
_cell_angle_alpha 151.31677
_cell_angle_beta 150.10155
_cell_angle_gamma 41.90984
_cell_volume 135.42470
_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
Cr1 Cr 0.11075 0.12914 0.98161 1.00000
Cr2 Cr 0.88925 0.87086 0.01839 1.00000
Cr3 Cr 0.64753 0.62914 0.01839 1.00000
Cr4 Cr 0.35247 0.37086 0.98161 1.00000
H1 H 0.68691 0.18691 0.00000 1.00000
H2 H 0.31309 0.31309 0.50000 1.00000
H3 H 0.68691 0.68691 0.50000 1.00000
H4 H 0.31309 0.81309 0.00000 1.00000
H5 H 0.07212 0.63074 0.44138 1.00000
H6 H 0.92788 0.36926 0.55862 1.00000
H7 H 0.68936 0.13074 0.55862 1.00000
H8 H 0.31064 0.86926 0.44138 1.00000
H9 H 0.50000 0.00000 0.00000 1.00000
H10 H 0.50000 0.50000 0.50000 1.00000
Ru1 Ru 0.00000 0.50000 0.50000 1.00000
Ru2 Ru 0.50000 0.00000 0.50000 1.00000
Ru3 Ru 0.19095 0.75000 0.44095 1.00000
Ru4 Ru 0.80905 0.25000 0.55905 1.00000
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