PaInCu5
Alexandria ALEXAlex-ID: agm005772865 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_91_spg62
PaInCu5
2023-07-14 02:19:12.117437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772865).
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 agm005772865
data_agm005772865
_cell_length_a 5.02911
_cell_length_b 8.25857
_cell_length_c 10.50910
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 436.47746
_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
Pa1 Pa 0.25000 0.25131 0.94069 1.00000
Pa2 Pa 0.75000 0.24869 0.44069 1.00000
Pa3 Pa 0.25000 0.75131 0.55931 1.00000
Pa4 Pa 0.75000 0.74869 0.05931 1.00000
In1 In 0.25000 0.86528 0.86105 1.00000
In2 In 0.75000 0.63472 0.36105 1.00000
In3 In 0.25000 0.36528 0.63895 1.00000
In4 In 0.75000 0.13472 0.13895 1.00000
Cu1 Cu 0.25000 0.58538 0.01787 1.00000
Cu2 Cu 0.75000 0.91462 0.51787 1.00000
Cu3 Cu 0.25000 0.08538 0.48213 1.00000
Cu4 Cu 0.75000 0.41462 0.98213 1.00000
Cu5 Cu 0.75000 0.31729 0.75533 1.00000
Cu6 Cu 0.25000 0.18271 0.25533 1.00000
Cu7 Cu 0.75000 0.81729 0.74467 1.00000
Cu8 Cu 0.25000 0.68271 0.24467 1.00000
Cu9 Cu 0.25000 0.93827 0.10409 1.00000
Cu10 Cu 0.75000 0.56173 0.60409 1.00000
Cu11 Cu 0.25000 0.43827 0.39591 1.00000
Cu12 Cu 0.75000 0.06173 0.89591 1.00000
Cu13 Cu 0.99804 0.43032 0.18648 1.00000
Cu14 Cu 0.00196 0.06968 0.68648 1.00000
Cu15 Cu 0.50196 0.93032 0.31352 1.00000
Cu16 Cu 0.49804 0.56968 0.81352 1.00000
Cu17 Cu 0.00196 0.56968 0.81352 1.00000
Cu18 Cu 0.99804 0.93032 0.31352 1.00000
Cu19 Cu 0.49804 0.06968 0.68648 1.00000
Cu20 Cu 0.50196 0.43032 0.18648 1.00000
