GaCuNiH6
Alexandria ALEXAlex-ID: agm007664745 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_148_spg1
Ga3Ni2 CuH4 H2 GaNi3H
2024-08-07 22:49:17.050020
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007664745).
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 agm007664745
data_agm007664745
_cell_length_a 4.26934
_cell_length_b 4.62800
_cell_length_c 4.29323
_cell_angle_alpha 66.34523
_cell_angle_beta 74.87450
_cell_angle_gamma 74.77969
_cell_volume 73.80408
_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
Ga1 Ga 0.86776 0.89529 0.97235 1.00000
Cu1 Cu 0.73330 0.49737 0.70036 1.00000
Ni1 Ni 0.34196 0.56403 0.30058 1.00000
H1 H 0.49697 0.78696 0.38902 1.00000
H2 H 0.15760 0.28491 0.34102 1.00000
H3 H 0.44899 0.75180 0.89900 1.00000
H4 H 0.55496 0.28188 0.60061 1.00000
H5 H 0.34483 0.26361 0.19870 1.00000
H6 H 0.05360 0.67423 0.59816 1.00000
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