Pa2BiI8
Alexandria ALEXAlex-ID: agm003523920 · 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
AB2C8_412_spg12
PaI4 Bi
2022-03-15 10:21:19.908617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003523920).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003523920
data_agm003523920
_cell_length_a 9.74082
_cell_length_b 8.54297
_cell_length_c 8.54297
_cell_angle_alpha 105.74964
_cell_angle_beta 93.15655
_cell_angle_gamma 93.15655
_cell_volume 681.36525
_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
Pa1 Pa 0.30211 0.11000 0.11000 1.00000
Pa2 Pa 0.69789 0.89000 0.89000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
I1 I 0.78785 0.13041 0.72041 1.00000
I2 I 0.21215 0.27959 0.86959 1.00000
I3 I 0.61706 0.17826 0.17826 1.00000
I4 I 0.38294 0.82174 0.82174 1.00000
I5 I 0.78785 0.72041 0.13041 1.00000
I6 I 0.21215 0.86959 0.27959 1.00000
I7 I 0.27597 0.38861 0.38861 1.00000
I8 I 0.72403 0.61139 0.61139 1.00000
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