Y6ZrHg2H
Alexandria ALEXAlex-ID: agm007229801 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_223_spg8
Y2Hg YH2 Y Zr
2024-06-24 12:05:40.568082
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007229801).
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 agm007229801
data_agm007229801
_cell_length_a 6.47034
_cell_length_b 6.47034
_cell_length_c 6.47034
_cell_angle_alpha 79.08466
_cell_angle_beta 79.08466
_cell_angle_gamma 79.08466
_cell_volume 257.83891
_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 0.89469 0.20162 0.63946 1.00000
Y2 Y 0.63946 0.89469 0.20162 1.00000
Y3 Y 0.20162 0.63946 0.89469 1.00000
Y4 Y 0.79838 0.36054 0.10531 1.00000
Y5 Y 0.36054 0.10531 0.79838 1.00000
Y6 Y 0.10531 0.79838 0.36054 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.27330 0.27330 0.27330 1.00000
Hg2 Hg 0.72670 0.72670 0.72670 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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