NbGa(CuH3)2
Alexandria ALEXAlex-ID: agm007679135 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_29_spg148
Ga4Cu9 NbGa3 NbH2 CuH4
2024-10-21 22:22:51.604900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007679135).
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 agm007679135
data_agm007679135
_cell_length_a 6.48290
_cell_length_b 6.48290
_cell_length_c 6.48290
_cell_angle_alpha 35.01631
_cell_angle_beta 35.01631
_cell_angle_gamma 35.01631
_cell_volume 80.10289
_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 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.78154 0.78154 0.78154 1.00000
Cu2 Cu 0.21846 0.21846 0.21846 1.00000
H1 H 0.53714 0.53714 0.06537 1.00000
H2 H 0.53714 0.06537 0.53714 1.00000
H3 H 0.93463 0.46286 0.46286 1.00000
H4 H 0.46286 0.46286 0.93463 1.00000
H5 H 0.46286 0.93463 0.46286 1.00000
H6 H 0.06537 0.53714 0.53714 1.00000
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