Ca3(ZnSn)4
Alexandria ALEXAlex-ID: agm005706972 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_73_spg71
CaZn11 CaSn3 CaZnSn
2023-06-29 19:34:51.570727
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706972).
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 agm005706972
data_agm005706972
_cell_length_a 4.77714
_cell_length_b 7.10223
_cell_length_c 8.81448
_cell_angle_alpha 113.75792
_cell_angle_beta 105.72275
_cell_angle_gamma 90.00000
_cell_volume 261.44509
_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 0.12539 0.12539 0.25078 1.00000
Ca2 Ca 0.87461 0.87461 0.74922 1.00000
Ca3 Ca 0.00000 0.50000 0.00000 1.00000
Zn1 Zn 0.33208 0.14388 0.66415 1.00000
Zn2 Zn 0.66792 0.47973 0.33585 1.00000
Zn3 Zn 0.66792 0.85612 0.33585 1.00000
Zn4 Zn 0.33208 0.52027 0.66415 1.00000
Sn1 Sn 0.21951 0.71951 0.43902 1.00000
Sn2 Sn 0.78049 0.28049 0.56098 1.00000
Sn3 Sn 0.50000 0.79857 0.00000 1.00000
Sn4 Sn 0.50000 0.20143 1.00000 1.00000
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