Zr15Cu4
Alexandria ALEXAlex-ID: agm073025652 · 空间群: I-43d (#220)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B15_2_spg220
Zr2Cu Zr
2024-10-20 11:37:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073025652).
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 agm073025652
data_agm073025652
_cell_length_a 10.07661
_cell_length_b 10.07661
_cell_length_c 10.07661
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 787.62963
_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
Zr1 Zr 0.70258 0.05405 0.92933 1.00000
Zr2 Zr 0.75000 0.87500 0.12500 1.00000
Zr3 Zr 0.14854 0.87529 0.44595 1.00000
Zr4 Zr 0.72675 0.35146 0.79742 1.00000
Zr5 Zr 0.57067 0.62471 0.77325 1.00000
Zr6 Zr 0.22675 0.29742 0.85146 1.00000
Zr7 Zr 0.79742 0.72675 0.35146 1.00000
Zr8 Zr 0.37529 0.64854 0.94595 1.00000
Zr9 Zr 0.07067 0.27325 0.12471 1.00000
Zr10 Zr 0.92933 0.70258 0.05405 1.00000
Zr11 Zr 0.44595 0.14854 0.87529 1.00000
Zr12 Zr 0.29742 0.85146 0.22675 1.00000
Zr13 Zr 0.12500 0.75000 0.87500 1.00000
Zr14 Zr 0.35146 0.79742 0.72675 1.00000
Zr15 Zr 0.37500 0.25000 0.62500 1.00000
Zr16 Zr 0.12471 0.07067 0.27325 1.00000
Zr17 Zr 0.94595 0.37529 0.64854 1.00000
Zr18 Zr 0.42933 0.55405 0.20258 1.00000
Zr19 Zr 0.64854 0.94595 0.37529 1.00000
Zr20 Zr 0.62500 0.37500 0.25000 1.00000
Zr21 Zr 0.05405 0.92933 0.70258 1.00000
Zr22 Zr 0.87529 0.44595 0.14854 1.00000
Zr23 Zr 0.85146 0.22675 0.29742 1.00000
Zr24 Zr 0.77325 0.57067 0.62471 1.00000
Zr25 Zr 0.55405 0.20258 0.42933 1.00000
Zr26 Zr 0.62471 0.77325 0.57067 1.00000
Zr27 Zr 0.20258 0.42933 0.55405 1.00000
Zr28 Zr 0.25000 0.62500 0.37500 1.00000
Zr29 Zr 0.27325 0.12471 0.07067 1.00000
Zr30 Zr 0.87500 0.12500 0.75000 1.00000
Cu1 Cu 0.50000 1.00000 0.59671 1.00000
Cu2 Cu 1.00000 0.59671 0.50000 1.00000
Cu3 Cu 0.50000 1.00000 0.09671 1.00000
Cu4 Cu 0.40329 0.40329 0.40329 1.00000
Cu5 Cu 0.90329 0.90329 0.90329 1.00000
Cu6 Cu 1.00000 0.09671 0.50000 1.00000
Cu7 Cu 0.09671 0.50000 1.00000 1.00000
Cu8 Cu 0.59671 0.50000 1.00000 1.00000
