CaCu
Alexandria ALEXAlex-ID: agm004448554 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2169_spg70
CaCu
2022-05-29 15:32:32.871410
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004448554).
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 agm004448554
data_agm004448554
_cell_length_a 5.94711
_cell_length_b 14.39449
_cell_length_c 8.73898
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 748.10600
_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
Ca1 Ca 0.00000 0.00000 0.68156 1.00000
Ca2 Ca 0.00000 0.00000 0.31844 1.00000
Ca3 Ca 0.25000 0.75000 0.56844 1.00000
Ca4 Ca 0.25000 0.75000 0.93156 1.00000
Ca5 Ca 0.00000 0.50000 0.18156 1.00000
Ca6 Ca 0.00000 0.50000 0.81844 1.00000
Ca7 Ca 0.25000 0.25000 0.06844 1.00000
Ca8 Ca 0.25000 0.25000 0.43156 1.00000
Ca9 Ca 0.50000 0.00000 0.18156 1.00000
Ca10 Ca 0.50000 0.00000 0.81844 1.00000
Ca11 Ca 0.75000 0.75000 0.06844 1.00000
Ca12 Ca 0.75000 0.75000 0.43156 1.00000
Ca13 Ca 0.50000 0.50000 0.68156 1.00000
Ca14 Ca 0.50000 0.50000 0.31844 1.00000
Ca15 Ca 0.75000 0.25000 0.56844 1.00000
Ca16 Ca 0.75000 0.25000 0.93156 1.00000
Cu1 Cu 0.00000 0.08307 0.00000 1.00000
Cu2 Cu 0.00000 0.91693 0.00000 1.00000
Cu3 Cu 0.25000 0.66693 0.25000 1.00000
Cu4 Cu 0.25000 0.83307 0.25000 1.00000
Cu5 Cu 0.00000 0.58307 0.50000 1.00000
Cu6 Cu 0.00000 0.41693 0.50000 1.00000
Cu7 Cu 0.25000 0.16693 0.75000 1.00000
Cu8 Cu 0.25000 0.33307 0.75000 1.00000
Cu9 Cu 0.50000 0.08307 0.50000 1.00000
Cu10 Cu 0.50000 0.91693 0.50000 1.00000
Cu11 Cu 0.75000 0.66693 0.75000 1.00000
Cu12 Cu 0.75000 0.83307 0.75000 1.00000
Cu13 Cu 0.50000 0.58307 0.00000 1.00000
Cu14 Cu 0.50000 0.41693 0.00000 1.00000
Cu15 Cu 0.75000 0.16693 0.25000 1.00000
Cu16 Cu 0.75000 0.33307 0.25000 1.00000
