Y(Pa4C3)2
Alexandria ALEXAlex-ID: agm072136308 · 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
AB6C8_187_spg148
Pa6C5 Y Pa
2024-10-05 13:12:32.132768
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072136308).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm072136308
data_agm072136308
_cell_length_a 9.45723
_cell_length_b 9.45723
_cell_length_c 9.45723
_cell_angle_alpha 36.96011
_cell_angle_beta 36.96011
_cell_angle_gamma 36.96011
_cell_volume 273.96743
_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 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.66657 0.66657 0.66657 1.00000
Pa2 Pa 0.33343 0.33343 0.33343 1.00000
Pa3 Pa 0.88739 0.21603 0.56230 1.00000
Pa4 Pa 0.21603 0.56230 0.88739 1.00000
Pa5 Pa 0.56230 0.88739 0.21603 1.00000
Pa6 Pa 0.11261 0.78397 0.43770 1.00000
Pa7 Pa 0.78397 0.43770 0.11261 1.00000
Pa8 Pa 0.43770 0.11261 0.78397 1.00000
C1 C 0.28050 0.94334 0.60007 1.00000
C2 C 0.94334 0.60007 0.28050 1.00000
C3 C 0.60007 0.28050 0.94334 1.00000
C4 C 0.71950 0.05666 0.39993 1.00000
C5 C 0.05666 0.39993 0.71950 1.00000
C6 C 0.39993 0.71950 0.05666 1.00000
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