Ba3LiIn11
Alexandria ALEXAlex-ID: agm003239243 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C11_4_spg194
LiIn BaIn4 BaIn2
2021-12-23 22:02:36.050838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239243).
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 agm003239243
data_agm003239243
_cell_length_a 10.23384
_cell_length_b 10.23384
_cell_length_c 10.09468
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 915.58820
_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 0.50464 0.00929 0.25000 1.00000
Ba2 Ba 0.49536 0.99071 0.75000 1.00000
Ba3 Ba 0.99071 0.49536 0.25000 1.00000
Ba4 Ba 0.00929 0.50464 0.75000 1.00000
Ba5 Ba 0.50464 0.49536 0.25000 1.00000
Ba6 Ba 0.49536 0.50464 0.75000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.00000 0.00000 0.50000 1.00000
In1 In 0.17044 0.34088 0.03457 1.00000
In2 In 0.82956 0.65912 0.96543 1.00000
In3 In 0.65912 0.82956 0.03457 1.00000
In4 In 0.82956 0.65912 0.53457 1.00000
In5 In 0.34088 0.17044 0.96543 1.00000
In6 In 0.17044 0.34088 0.46543 1.00000
In7 In 0.17044 0.82956 0.03457 1.00000
In8 In 0.34088 0.17044 0.53457 1.00000
In9 In 0.82956 0.17044 0.96543 1.00000
In10 In 0.65912 0.82956 0.46543 1.00000
In11 In 0.82956 0.17044 0.53457 1.00000
In12 In 0.17044 0.82956 0.46543 1.00000
In13 In 0.89787 0.79573 0.25000 1.00000
In14 In 0.10213 0.20427 0.75000 1.00000
In15 In 0.20427 0.10213 0.25000 1.00000
In16 In 0.79573 0.89787 0.75000 1.00000
In17 In 0.89787 0.10213 0.25000 1.00000
In18 In 0.10213 0.89787 0.75000 1.00000
In19 In 0.33333 0.66667 0.97114 1.00000
In20 In 0.66667 0.33333 0.02886 1.00000
In21 In 0.66667 0.33333 0.47114 1.00000
In22 In 0.33333 0.66667 0.52886 1.00000
