NbSb(H3Ru)2
Alexandria ALEXAlex-ID: agm007863579 · 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_682_spg15
NbH4Ru3 NbH2 Sb2Ru H2
2025-05-27 04:03:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007863579).
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 agm007863579
data_agm007863579
_cell_length_a 5.97083
_cell_length_b 5.97083
_cell_length_c 5.21312
_cell_angle_alpha 90.97542
_cell_angle_beta 89.02458
_cell_angle_gamma 90.83406
_cell_volume 185.77915
_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
Nb1 Nb 0.59432 0.59432 0.75000 1.00000
Nb2 Nb 0.40568 0.40568 0.25000 1.00000
Sb1 Sb 0.09931 0.09931 0.75000 1.00000
Sb2 Sb 0.90069 0.90069 0.25000 1.00000
H1 H 0.60301 0.92040 0.82700 1.00000
H2 H 0.92040 0.60301 0.67300 1.00000
H3 H 0.39699 0.07960 0.17300 1.00000
H4 H 0.07960 0.39699 0.32700 1.00000
H5 H 0.63275 0.22837 0.93598 1.00000
H6 H 0.22837 0.63275 0.56402 1.00000
H7 H 0.36725 0.77163 0.06402 1.00000
H8 H 0.77163 0.36725 0.43598 1.00000
H9 H 0.45406 0.32511 0.60622 1.00000
H10 H 0.32511 0.45406 0.89378 1.00000
H11 H 0.54594 0.67489 0.39378 1.00000
H12 H 0.67489 0.54594 0.10622 1.00000
Ru1 Ru 0.88118 0.32704 0.10981 1.00000
Ru2 Ru 0.32704 0.88118 0.39019 1.00000
Ru3 Ru 0.11882 0.67296 0.89019 1.00000
Ru4 Ru 0.67296 0.11882 0.60981 1.00000
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