Ba(ZnI3)2
Alexandria ALEXAlex-ID: agm005678525 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1494_spg12
ZnI2 BaI2
2023-07-10 19:08:21.022783
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678525).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005678525
data_agm005678525
_cell_length_a 8.37770
_cell_length_b 8.04344
_cell_length_c 6.65463
_cell_angle_alpha 113.22074
_cell_angle_beta 91.53360
_cell_angle_gamma 91.02098
_cell_volume 411.75591
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Zn1 Zn 0.82971 0.53839 0.85039 1.00000
Zn2 Zn 0.17029 0.46161 0.14961 1.00000
I1 I 0.14070 0.46331 0.73930 1.00000
I2 I 0.85930 0.53669 0.26070 1.00000
I3 I 0.22456 0.12790 0.07609 1.00000
I4 I 0.65446 0.25918 0.61568 1.00000
I5 I 0.77544 0.87210 0.92391 1.00000
I6 I 0.34554 0.74082 0.38432 1.00000
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