NbCuH4
Alexandria ALEXAlex-ID: agm007362167 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_206_spg11
CuH4 NbH2 Cu
2024-02-08 19:42:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007362167).
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 agm007362167
data_agm007362167
_cell_length_a 3.06894
_cell_length_b 5.28556
_cell_length_c 5.50096
_cell_angle_alpha 89.99687
_cell_angle_beta 107.23720
_cell_angle_gamma 89.99949
_cell_volume 85.22366
_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 0.67571 0.74999 0.35496 1.00000
Nb2 Nb 0.32429 0.25001 0.64504 1.00000
Cu1 Cu 0.44350 0.75001 0.80892 1.00000
Cu2 Cu 0.55650 0.24999 0.19108 1.00000
H1 H 0.82423 0.97660 0.65912 1.00000
H2 H 0.17579 0.47663 0.34087 1.00000
H3 H 0.82421 0.52337 0.65913 1.00000
H4 H 0.17577 0.02340 0.34088 1.00000
H5 H 0.94973 0.24999 0.87926 1.00000
H6 H 0.05027 0.75001 0.12074 1.00000
H7 H 0.50000 0.00000 0.00000 1.00000
H8 H 0.50000 0.50000 0.00000 1.00000
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