Ca2Zn3Pb
Alexandria ALEXAlex-ID: agm005697346 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_194_spg69
Ca3Zn11 Ca2Pb CaPb
2023-08-07 06:36:04.353378
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697346).
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 agm005697346
data_agm005697346
_cell_length_a 5.98822
_cell_length_b 5.98822
_cell_length_c 8.94488
_cell_angle_alpha 105.02737
_cell_angle_beta 105.02736
_cell_angle_gamma 103.02649
_cell_volume 284.08484
_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 0.25000 0.75000 0.50000 1.00000
Ca2 Ca 0.75479 0.75479 0.00000 1.00000
Ca3 Ca 0.75000 0.25000 0.50000 1.00000
Ca4 Ca 0.24521 0.24521 1.00000 1.00000
Zn1 Zn 0.68127 0.16036 0.84162 1.00000
Zn2 Zn 0.83964 0.31873 0.15838 1.00000
Zn3 Zn 0.31873 0.83964 0.15838 1.00000
Zn4 Zn 0.16036 0.68127 0.84162 1.00000
Zn5 Zn 0.84049 0.84049 0.68097 1.00000
Zn6 Zn 0.15951 0.15951 0.31903 1.00000
Pb1 Pb 0.33487 0.33487 0.66974 1.00000
Pb2 Pb 0.66513 0.66513 0.33026 1.00000
获取直接链接