Ba2Zn3Cu
Alexandria ALEXAlex-ID: agm017359803 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_139_spg8
BaZn BaZn3Cu2
2025-04-13 15:59:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017359803).
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}
}
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# CIF generated by HEAS from Alexandria entry agm017359803
data_agm017359803
_cell_length_a 6.35817
_cell_length_b 6.35817
_cell_length_c 7.49655
_cell_angle_alpha 58.66891
_cell_angle_beta 121.33109
_cell_angle_gamma 139.83695
_cell_volume 162.77194
_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 0.57810 0.42190 0.30890 1.00000
Ba2 Ba 0.43041 0.56959 0.71056 1.00000
Zn1 Zn 0.86371 0.13629 0.30442 1.00000
Zn2 Zn 0.76283 0.23717 0.88975 1.00000
Zn3 Zn 0.22958 0.77042 0.09233 1.00000
Cu1 Cu 0.13542 0.86458 0.69405 1.00000
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