Ca2Zn6In
Alexandria ALEXAlex-ID: agm005666203 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_687_spg164
Ca2Zn17 Ca3Zn11 CaIn2
2023-07-12 08:18:54.590651
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666203).
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 agm005666203
data_agm005666203
_cell_length_a 6.13881
_cell_length_b 5.82896
_cell_length_c 5.83049
_cell_angle_alpha 119.99132
_cell_angle_beta 89.99291
_cell_angle_gamma 90.00000
_cell_volume 180.69620
_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 0.85464 0.66661 0.33322 1.00000
Ca2 Ca 0.14536 0.33339 0.66678 1.00000
Zn1 Zn 0.35129 0.36220 0.18119 1.00000
Zn2 Zn 0.35108 0.81864 0.63728 1.00000
Zn3 Zn 0.35129 0.81899 0.18119 1.00000
Zn4 Zn 0.64871 0.63780 0.81881 1.00000
Zn5 Zn 0.64892 0.18136 0.36272 1.00000
Zn6 Zn 0.64871 0.18101 0.81881 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
