Y7Ni3H2
Alexandria ALEXAlex-ID: agm101258243 · 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
A2B3C7_789_spg1
Y3Ni2 Y3Ni YH2
2025-05-16 10:37:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101258243).
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 agm101258243
data_agm101258243
_cell_length_a 6.07639
_cell_length_b 6.19097
_cell_length_c 8.79071
_cell_angle_alpha 67.88723
_cell_angle_beta 75.73131
_cell_angle_gamma 58.97152
_cell_volume 261.95983
_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
Y1 Y 0.61049 0.38059 0.52188 1.00000
Y2 Y 0.22938 0.99338 0.69991 1.00000
Y3 Y 0.89660 0.64056 0.76013 1.00000
Y4 Y 0.51824 0.29543 0.90973 1.00000
Y5 Y 0.68974 0.95285 0.31696 1.00000
Y6 Y 0.35862 0.72956 0.13399 1.00000
Y7 Y 0.04854 0.34664 0.21258 1.00000
Ni1 Ni 0.94458 0.82643 0.98833 1.00000
Ni2 Ni 0.11651 0.47925 0.46358 1.00000
Ni3 Ni 0.12824 0.86648 0.45649 1.00000
H1 H 0.43202 0.33027 0.15225 1.00000
H2 H 0.52704 0.65855 0.88417 1.00000
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