CeNb(H3Ru)2
Alexandria ALEXAlex-ID: agm007708653 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2391_spg63
NbHRu3 Nb3Ru5 NbH2 CeH5Ru
2024-02-09 12:23:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007708653).
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 agm007708653
data_agm007708653
_cell_length_a 7.13214
_cell_length_b 7.13214
_cell_length_c 4.65502
_cell_angle_alpha 89.42885
_cell_angle_beta 89.42885
_cell_angle_gamma 126.00081
_cell_volume 191.51816
_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
Ce1 Ce 0.28906 0.71094 0.25000 1.00000
Ce2 Ce 0.71094 0.28906 0.75000 1.00000
Nb1 Nb 0.92816 0.07184 0.25000 1.00000
Nb2 Nb 0.07184 0.92816 0.75000 1.00000
H1 H 0.97289 0.65235 0.52927 1.00000
H2 H 0.34765 0.02711 0.97073 1.00000
H3 H 0.02711 0.34765 0.47073 1.00000
H4 H 0.65235 0.97289 0.02927 1.00000
H5 H 0.63478 0.73852 0.38536 1.00000
H6 H 0.26148 0.36522 0.11464 1.00000
H7 H 0.36522 0.26148 0.61464 1.00000
H8 H 0.73852 0.63478 0.88536 1.00000
H9 H 0.88449 0.45997 0.18148 1.00000
H10 H 0.54003 0.11551 0.31852 1.00000
H11 H 0.11551 0.54003 0.81852 1.00000
H12 H 0.45997 0.88449 0.68148 1.00000
Ru1 Ru 0.63729 0.80269 0.75627 1.00000
Ru2 Ru 0.19731 0.36271 0.74373 1.00000
Ru3 Ru 0.36271 0.19731 0.24373 1.00000
Ru4 Ru 0.80269 0.63729 0.25627 1.00000
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