Nb(H3Rh)2
Alexandria ALEXAlex-ID: agm007019512 · 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
AB2C6_1476_spg227
NbHRh3 NbH2 H2
2024-01-28 04:05:55.640887
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019512).
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 agm007019512
data_agm007019512
_cell_length_a 6.25049
_cell_length_b 6.25049
_cell_length_c 6.25049
_cell_angle_alpha 125.49262
_cell_angle_beta 127.16255
_cell_angle_gamma 79.35773
_cell_volume 153.17099
_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 0.73174 0.98174 0.75000 1.00000
Nb2 Nb 0.26826 0.01826 0.25000 1.00000
H1 H 0.64482 0.39482 0.25000 1.00000
H2 H 0.07912 0.82912 0.25000 1.00000
H3 H 0.07907 0.86480 0.72374 1.00000
H4 H 0.64105 0.35532 0.77626 1.00000
H5 H 0.07907 0.35532 0.21427 1.00000
H6 H 0.64105 0.86480 0.28573 1.00000
H7 H 0.35518 0.60518 0.75000 1.00000
H8 H 0.92088 0.17088 0.75000 1.00000
H9 H 0.92093 0.13520 0.27626 1.00000
H10 H 0.35895 0.64468 0.22374 1.00000
H11 H 0.92093 0.64468 0.78573 1.00000
H12 H 0.35895 0.13520 0.71427 1.00000
Rh1 Rh 0.00000 0.50000 0.00000 1.00000
Rh2 Rh 0.00000 0.00000 0.50000 1.00000
Rh3 Rh 0.50000 0.50000 0.00000 1.00000
Rh4 Rh 0.00000 0.50000 0.50000 1.00000
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