CaZnBi
Alexandria ALEXAlex-ID: agm003607239 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_1900_spg8
Ca9Zn4Bi9 CaZn11 CaBi2
2022-03-15 11:06:15.918087
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003607239).
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 agm003607239
data_agm003607239
_cell_length_a 4.71338
_cell_length_b 6.80938
_cell_length_c 5.93739
_cell_angle_alpha 82.49189
_cell_angle_beta 113.36722
_cell_angle_gamma 90.08632
_cell_volume 173.16728
_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 0.71292 0.13789 0.83786 1.00000
Ca2 Ca 0.94798 0.65221 0.31018 1.00000
Zn1 Zn 0.22916 0.82306 0.87195 1.00000
Zn2 Zn 0.43183 0.96704 0.27619 1.00000
Bi1 Bi 0.65594 0.62750 0.72641 1.00000
Bi2 Bi 0.00496 0.16262 0.42161 1.00000
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