Zn(In3I4)2
Alexandria ALEXAlex-ID: agm072655893 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_3_spg148
InI ZnI2
2024-10-08 15:42:34.959829
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072655893).
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 agm072655893
data_agm072655893
_cell_length_a 8.85835
_cell_length_b 8.85835
_cell_length_c 8.85835
_cell_angle_alpha 95.31305
_cell_angle_beta 95.31305
_cell_angle_gamma 95.31305
_cell_volume 685.55978
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
In1 In 0.44091 0.77711 0.60083 1.00000
In2 In 0.77711 0.60083 0.44091 1.00000
In3 In 0.60083 0.44091 0.77711 1.00000
In4 In 0.55909 0.22289 0.39917 1.00000
In5 In 0.22289 0.39917 0.55909 1.00000
In6 In 0.39917 0.55909 0.22289 1.00000
I1 I 0.82361 0.82361 0.82361 1.00000
I2 I 0.17639 0.17639 0.17639 1.00000
I3 I 0.89417 0.27813 0.61249 1.00000
I4 I 0.27813 0.61249 0.89417 1.00000
I5 I 0.61249 0.89417 0.27813 1.00000
I6 I 0.10583 0.72187 0.38751 1.00000
I7 I 0.72187 0.38751 0.10583 1.00000
I8 I 0.38751 0.10583 0.72187 1.00000
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