Ba4In4GeSe12
Alexandria ALEXAlex-ID: agm021087134 · 空间群: P-42_1c (#114)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4D12_7_spg114
Ba2GeSe4 Ba(InSe2)2
2024-12-05 06:03:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021087134).
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 agm021087134
data_agm021087134
_cell_length_a 14.23253
_cell_length_b 14.23253
_cell_length_c 6.66605
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1350.30897
_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 0.98442 0.68722 0.03976 1.00000
Ba2 Ba 0.51558 0.18722 0.46024 1.00000
Ba3 Ba 0.01558 0.31278 0.03976 1.00000
Ba4 Ba 0.48442 0.81278 0.46024 1.00000
Ba5 Ba 0.68722 0.01558 0.96024 1.00000
Ba6 Ba 0.18722 0.48442 0.53976 1.00000
Ba7 Ba 0.31278 0.98442 0.96024 1.00000
Ba8 Ba 0.81278 0.51558 0.53976 1.00000
In1 In 0.26795 0.64238 0.02333 1.00000
In2 In 0.23205 0.14238 0.47667 1.00000
In3 In 0.73205 0.35762 0.02333 1.00000
In4 In 0.76795 0.85762 0.47667 1.00000
In5 In 0.64238 0.73205 0.97667 1.00000
In6 In 0.14238 0.76795 0.52333 1.00000
In7 In 0.35762 0.26795 0.97667 1.00000
In8 In 0.85762 0.23205 0.52333 1.00000
Ge1 Ge 0.00000 0.00000 0.50000 1.00000
Ge2 Ge 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.91218 0.90901 0.25968 1.00000
Se2 Se 0.58782 0.40901 0.24032 1.00000
Se3 Se 0.08782 0.09099 0.25968 1.00000
Se4 Se 0.41218 0.59099 0.24032 1.00000
Se5 Se 0.90901 0.08782 0.74032 1.00000
Se6 Se 0.40901 0.41218 0.75968 1.00000
Se7 Se 0.09099 0.91218 0.74032 1.00000
Se8 Se 0.59099 0.58782 0.75968 1.00000
Se9 Se 0.18853 0.79973 0.14793 1.00000
Se10 Se 0.31147 0.29973 0.35207 1.00000
Se11 Se 0.81147 0.20027 0.14793 1.00000
Se12 Se 0.68853 0.70027 0.35207 1.00000
Se13 Se 0.79973 0.81147 0.85207 1.00000
Se14 Se 0.29973 0.68853 0.64793 1.00000
Se15 Se 0.20027 0.18853 0.85207 1.00000
Se16 Se 0.70027 0.31147 0.64793 1.00000
Se17 Se 0.85809 0.48939 0.03731 1.00000
Se18 Se 0.64191 0.98939 0.46269 1.00000
Se19 Se 0.14191 0.51061 0.03731 1.00000
Se20 Se 0.35809 0.01061 0.46269 1.00000
Se21 Se 0.48939 0.14191 0.96269 1.00000
Se22 Se 0.98939 0.35809 0.53731 1.00000
Se23 Se 0.51061 0.85809 0.96269 1.00000
Se24 Se 0.01061 0.64191 0.53731 1.00000
