BaCdI4
Alexandria ALEXAlex-ID: agm005755100 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1184_spg141
CdI2 BaI2
2023-08-05 00:10:33.885250
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755100).
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 agm005755100
data_agm005755100
_cell_length_a 9.34936
_cell_length_b 9.34971
_cell_length_c 9.34947
_cell_angle_alpha 74.09616
_cell_angle_beta 74.09930
_cell_angle_gamma 116.87257
_cell_volume 621.16552
_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 0.87500 0.62499 0.25004 1.00000
Ba2 Ba 0.12497 0.37496 0.74996 1.00000
Cd1 Cd 0.62498 0.87497 0.75002 1.00000
Cd2 Cd 0.37501 0.12501 0.24998 1.00000
I1 I 0.24521 0.68004 0.93479 1.00000
I2 I 0.61477 0.68001 0.56521 1.00000
I3 I 0.18000 0.11483 0.06520 1.00000
I4 I 0.75479 0.31996 0.06521 1.00000
I5 I 0.17997 0.74521 0.43479 1.00000
I6 I 0.82001 0.88517 0.93479 1.00000
I7 I 0.38525 0.31998 0.43479 1.00000
I8 I 0.82004 0.25478 0.56522 1.00000
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