Ba3Cu2Ge3
Alexandria ALEXAlex-ID: agm010021558 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_1484_spg63
Cu BaGe
2024-03-25 04:40:55.136853
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010021558).
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
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# CIF generated by HEAS from Alexandria entry agm010021558
data_agm010021558
_cell_length_a 6.52046
_cell_length_b 6.52046
_cell_length_c 16.77752
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 140.54965
_cell_volume 453.24922
_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 0.15750 0.84250 0.90538 1.00000
Ba2 Ba 0.84250 0.15750 0.40538 1.00000
Ba3 Ba 0.15750 0.84250 0.59462 1.00000
Ba4 Ba 0.84250 0.15750 0.09462 1.00000
Ba5 Ba 0.46243 0.53757 0.75000 1.00000
Ba6 Ba 0.53757 0.46243 0.25000 1.00000
Cu1 Cu 0.12955 0.87045 0.38093 1.00000
Cu2 Cu 0.87045 0.12955 0.88093 1.00000
Cu3 Cu 0.12955 0.87045 0.11907 1.00000
Cu4 Cu 0.87045 0.12955 0.61907 1.00000
Ge1 Ge 0.42799 0.57201 0.94677 1.00000
Ge2 Ge 0.57201 0.42799 0.44677 1.00000
Ge3 Ge 0.42799 0.57201 0.55323 1.00000
Ge4 Ge 0.57201 0.42799 0.05323 1.00000
Ge5 Ge 0.75622 0.24378 0.75000 1.00000
Ge6 Ge 0.24378 0.75622 0.25000 1.00000
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