Pm8YSi4
Alexandria ALEXAlex-ID: agm003671806 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_2_spg139
Pm2YSi2 Pm3Si2 Pm
2022-04-21 08:18:32.596328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003671806).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003671806
data_agm003671806
_cell_length_a 6.28240
_cell_length_b 8.11487
_cell_length_c 8.11487
_cell_angle_alpha 81.38235
_cell_angle_beta 67.22635
_cell_angle_gamma 67.22635
_cell_volume 351.71392
_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
Pm1 Pm 0.00000 0.32518 0.67482 1.00000
Pm2 Pm 1.00000 0.67482 0.32518 1.00000
Pm3 Pm 0.32518 0.67482 0.67482 1.00000
Pm4 Pm 0.67482 0.32518 0.32518 1.00000
Pm5 Pm 0.50000 0.78819 0.21181 1.00000
Pm6 Pm 0.50000 0.21181 0.78819 1.00000
Pm7 Pm 0.28819 0.21181 0.21181 1.00000
Pm8 Pm 0.71181 0.78819 0.78819 1.00000
Y1 Y 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.50000 1.00000
Si2 Si 0.50000 0.00000 0.50000 1.00000
Si3 Si 0.00000 0.50000 0.00000 1.00000
Si4 Si 0.50000 0.50000 0.00000 1.00000
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