Pa2Be5Cu12
Alexandria ALEXAlex-ID: agm005678090 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_0_spg166
Be2Cu Pa PaCu5
2023-06-23 01:57:26.819780
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678090).
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 agm005678090
data_agm005678090
_cell_length_a 6.25893
_cell_length_b 6.25893
_cell_length_c 6.25893
_cell_angle_alpha 83.77541
_cell_angle_beta 83.77540
_cell_angle_gamma 83.77540
_cell_volume 241.14391
_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 0.64242 0.64242 0.64242 1.00000
Pa2 Pa 0.35758 0.35758 0.35758 1.00000
Be1 Be 0.00000 0.00000 0.50000 1.00000
Be2 Be 0.00000 0.50000 0.00000 1.00000
Be3 Be 0.50000 0.00000 0.00000 1.00000
Be4 Be 0.90135 0.90135 0.90135 1.00000
Be5 Be 0.09865 0.09865 0.09865 1.00000
Cu1 Cu 0.28950 0.71050 0.00000 1.00000
Cu2 Cu 0.71050 0.00000 0.28950 1.00000
Cu3 Cu 1.00000 0.28950 0.71050 1.00000
Cu4 Cu 0.71050 0.28950 1.00000 1.00000
Cu5 Cu 0.28950 1.00000 0.71050 1.00000
Cu6 Cu 0.00000 0.71050 0.28950 1.00000
Cu7 Cu 0.33813 0.33813 0.87372 1.00000
Cu8 Cu 0.33813 0.87372 0.33813 1.00000
Cu9 Cu 0.87372 0.33813 0.33813 1.00000
Cu10 Cu 0.66187 0.12628 0.66187 1.00000
Cu11 Cu 0.66187 0.66187 0.12628 1.00000
Cu12 Cu 0.12628 0.66187 0.66187 1.00000
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