BaYI5
Alexandria ALEXAlex-ID: agm005259481 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_31_spg15
YI3 BaI2
2023-05-06 21:17:32.658165
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259481).
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 agm005259481
data_agm005259481
_cell_length_a 11.42243
_cell_length_b 11.42243
_cell_length_c 7.80751
_cell_angle_alpha 88.98851
_cell_angle_beta 88.98851
_cell_angle_gamma 147.17011
_cell_volume 551.18456
_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 0.67186 0.32814 0.25000 1.00000
Ba2 Ba 0.32814 0.67186 0.75000 1.00000
Y1 Y 0.92292 0.07708 0.25000 1.00000
Y2 Y 0.07708 0.92292 0.75000 1.00000
I1 I 0.27596 0.21302 0.40439 1.00000
I2 I 0.21302 0.27596 0.90439 1.00000
I3 I 0.19293 0.81448 0.00255 1.00000
I4 I 0.36943 0.63057 0.25000 1.00000
I5 I 0.18552 0.80707 0.49745 1.00000
I6 I 0.81448 0.19293 0.50255 1.00000
I7 I 0.63057 0.36943 0.75000 1.00000
I8 I 0.80707 0.18552 0.99745 1.00000
I9 I 0.78698 0.72404 0.09561 1.00000
I10 I 0.72404 0.78698 0.59561 1.00000
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