Nd3Si3Hg8
Alexandria ALEXAlex-ID: agm009059282 · 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
A3B3C8_193_spg1
NdHg3 Nd10Si17 Hg
2024-06-27 14:49:14.209624
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009059282).
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 agm009059282
data_agm009059282
_cell_length_a 5.51540
_cell_length_b 8.73150
_cell_length_c 8.57485
_cell_angle_alpha 66.23505
_cell_angle_beta 75.13633
_cell_angle_gamma 83.33902
_cell_volume 365.24713
_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
Nd1 Nd 0.62727 0.49895 0.53737 1.00000
Nd2 Nd 0.97219 0.81468 0.81206 1.00000
Nd3 Nd 0.14406 0.12956 0.07720 1.00000
Si1 Si 0.66574 0.99432 0.08161 1.00000
Si2 Si 0.91175 0.75523 0.20388 1.00000
Si3 Si 0.81024 0.18317 0.78698 1.00000
Hg1 Hg 0.48756 0.48390 0.94101 1.00000
Hg2 Hg 0.39848 0.78368 0.02785 1.00000
Hg3 Hg 0.56420 0.86503 0.55443 1.00000
Hg4 Hg 0.35936 0.13847 0.67983 1.00000
Hg5 Hg 0.90343 0.45707 0.15728 1.00000
Hg6 Hg 0.05200 0.46282 0.75231 1.00000
Hg7 Hg 0.95722 0.15072 0.45690 1.00000
Hg8 Hg 0.14652 0.78241 0.43129 1.00000
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