Ba2GeCl2O3
Alexandria ALEXAlex-ID: agm019794899 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3_32_spg87
BaCl2 BaGeO3
2024-11-08 11:44:32.185952
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019794899).
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 agm019794899
data_agm019794899
_cell_length_a 9.94757
_cell_length_b 9.94757
_cell_length_c 9.94757
_cell_angle_alpha 105.22107
_cell_angle_beta 105.22107
_cell_angle_gamma 118.35361
_cell_volume 743.90561
_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 0.47646 0.14637 0.16987 1.00000
Ba2 Ba 0.02349 0.69341 0.16987 1.00000
Ba3 Ba 0.97651 0.30659 0.83013 1.00000
Ba4 Ba 0.14637 0.97651 0.66991 1.00000
Ba5 Ba 0.30659 0.47646 0.33009 1.00000
Ba6 Ba 0.52354 0.85363 0.83013 1.00000
Ba7 Ba 0.85363 0.02349 0.33009 1.00000
Ba8 Ba 0.69341 0.52354 0.66991 1.00000
Ge1 Ge 0.59685 0.31732 0.91417 1.00000
Ge2 Ge 0.40315 0.68268 0.08583 1.00000
Ge3 Ge 0.68268 0.59685 0.27953 1.00000
Ge4 Ge 0.31732 0.40315 0.72047 1.00000
Cl1 Cl 0.21593 0.21593 0.00000 1.00000
Cl2 Cl 0.24068 0.10546 0.34614 1.00000
Cl3 Cl 0.89454 0.24068 0.13521 1.00000
Cl4 Cl 0.75932 0.89454 0.65386 1.00000
Cl5 Cl 0.75000 0.25000 0.50000 1.00000
Cl6 Cl 0.10546 0.75932 0.86479 1.00000
Cl7 Cl 0.25000 0.75000 0.50000 1.00000
Cl8 Cl 0.78407 0.78407 0.00000 1.00000
O1 O 0.32753 0.55304 0.88058 1.00000
O2 O 0.89451 0.77837 0.37213 1.00000
O3 O 0.67247 0.44696 0.11942 1.00000
O4 O 0.77837 0.40624 0.88386 1.00000
O5 O 0.52238 0.89451 0.11614 1.00000
O6 O 0.22163 0.59376 0.11614 1.00000
O7 O 0.40624 0.52238 0.62787 1.00000
O8 O 0.44696 0.32753 0.77449 1.00000
O9 O 0.47762 0.10549 0.88386 1.00000
O10 O 0.59376 0.47762 0.37213 1.00000
O11 O 0.10549 0.22163 0.62787 1.00000
O12 O 0.55304 0.67247 0.22551 1.00000
