Y10Ni4Sb2H
Alexandria ALEXAlex-ID: agm073033338 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D10_65_spg121
Y3Ni2 Y3Ni YH2 Y5Sb3
2024-10-29 02:28:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033338).
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 agm073033338
data_agm073033338
_cell_length_a 8.75243
_cell_length_b 8.75243
_cell_length_c 8.75243
_cell_angle_alpha 128.84826
_cell_angle_beta 128.84826
_cell_angle_gamma 75.25486
_cell_volume 395.86344
_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 0.54642 0.54642 0.31554 1.00000
Y2 Y 0.45358 0.76913 0.00000 1.00000
Y3 Y 0.23087 0.23087 0.68446 1.00000
Y4 Y 0.76913 0.45358 0.00000 1.00000
Y5 Y 0.27103 0.27103 0.31379 1.00000
Y6 Y 0.72897 0.04276 0.00000 1.00000
Y7 Y 0.95724 0.95724 0.68621 1.00000
Y8 Y 0.04276 0.72897 0.00000 1.00000
Y9 Y 0.75000 0.25000 0.50000 1.00000
Y10 Y 0.25000 0.75000 0.50000 1.00000
Ni1 Ni 0.88098 0.88098 0.26342 1.00000
Ni2 Ni 0.11902 0.38244 0.00000 1.00000
Ni3 Ni 0.61756 0.61756 0.73658 1.00000
Ni4 Ni 0.38244 0.11902 0.00000 1.00000
Sb1 Sb 0.50000 0.00000 0.50000 1.00000
Sb2 Sb 0.00000 0.50000 0.50000 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
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