Ba3Ge2Pb
Alexandria ALEXAlex-ID: agm005672916 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_691_spg64
BaGe BaPb
2023-08-18 06:11:31.382198
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672916).
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 agm005672916
data_agm005672916
_cell_length_a 9.27979
_cell_length_b 10.60607
_cell_length_c 10.63610
_cell_angle_alpha 90.00000
_cell_angle_beta 111.36327
_cell_angle_gamma 90.00000
_cell_volume 974.89985
_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 0.30401 0.94414 0.05599 1.00000
Ba2 Ba 0.19599 0.44414 0.44401 1.00000
Ba3 Ba 0.69599 0.05586 0.94401 1.00000
Ba4 Ba 0.80401 0.55586 0.55599 1.00000
Ba5 Ba 0.40107 0.55041 0.14074 1.00000
Ba6 Ba 0.09893 0.05041 0.35926 1.00000
Ba7 Ba 0.59893 0.44959 0.85926 1.00000
Ba8 Ba 0.90107 0.94959 0.64074 1.00000
Ba9 Ba 0.88251 0.71165 0.15881 1.00000
Ba10 Ba 0.61749 0.21165 0.34119 1.00000
Ba11 Ba 0.11749 0.28835 0.84119 1.00000
Ba12 Ba 0.38251 0.78835 0.65881 1.00000
Ge1 Ge 0.70096 0.93301 0.25336 1.00000
Ge2 Ge 0.79904 0.43301 0.24664 1.00000
Ge3 Ge 0.29904 0.06699 0.74664 1.00000
Ge4 Ge 0.20096 0.56699 0.75336 1.00000
Ge5 Ge 0.25120 0.74902 0.30276 1.00000
Ge6 Ge 0.24880 0.24902 0.19724 1.00000
Ge7 Ge 0.74880 0.25098 0.69724 1.00000
Ge8 Ge 0.75120 0.75098 0.80276 1.00000
Pb1 Pb 0.54026 0.85785 0.41569 1.00000
Pb2 Pb 0.95974 0.35785 0.08431 1.00000
Pb3 Pb 0.45974 0.14215 0.58431 1.00000
Pb4 Pb 0.04026 0.64215 0.91569 1.00000
