BaAcZn4
Alexandria ALEXAlex-ID: agm005778152 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1388_spg71
AcZn4 AcZn2 BaZn
2023-07-31 15:48:24.703930
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778152).
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 agm005778152
data_agm005778152
_cell_length_a 4.59055
_cell_length_b 6.38051
_cell_length_c 6.38051
_cell_angle_alpha 80.34679
_cell_angle_beta 68.91626
_cell_angle_gamma 68.91626
_cell_volume 162.54404
_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 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.50000 0.50000 0.50000 1.00000
Zn1 Zn 0.23901 0.42684 0.09513 1.00000
Zn2 Zn 0.23901 0.09513 0.42684 1.00000
Zn3 Zn 0.76099 0.57316 0.90487 1.00000
Zn4 Zn 0.76099 0.90487 0.57316 1.00000
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