BaYbI4
Alexandria ALEXAlex-ID: agm002154591 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_39_spg7
YbI2 BaI2
2018-06-13 04:52:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002154591).
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 agm002154591
data_agm002154591
_cell_length_a 7.98771
_cell_length_b 8.28342
_cell_length_c 8.36127
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.27655
_cell_volume 542.54783
_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
I1 I 0.24763 0.89701 0.57020 1.00000
I2 I 0.24580 0.50881 0.93708 1.00000
I3 I 0.24763 0.39701 0.42980 1.00000
I4 I 0.24580 0.00881 0.06292 1.00000
I5 I 0.75420 0.99119 0.93708 1.00000
I6 I 0.75237 0.60299 0.57020 1.00000
I7 I 0.75420 0.49119 0.06292 1.00000
I8 I 0.75237 0.10299 0.42980 1.00000
Yb1 Yb 0.00000 0.75000 0.83879 1.00000
Yb2 Yb 0.00000 0.25000 0.16121 1.00000
Ba1 Ba 0.50000 0.75000 0.27155 1.00000
Ba2 Ba 0.50000 0.25000 0.72845 1.00000
获取直接链接