BaAlZn11
Alexandria ALEXAlex-ID: agm005702586 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC11_0_spg12
BaAl4 Al6Zn Ba4Zn51
2023-06-29 14:11:57.981566
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702586).
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 agm005702586
data_agm005702586
_cell_length_a 5.34237
_cell_length_b 7.02426
_cell_length_c 7.04987
_cell_angle_alpha 81.87829
_cell_angle_beta 67.73454
_cell_angle_gamma 68.10785
_cell_volume 227.17360
_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
Al1 Al 0.50000 0.50000 0.00000 1.00000
Zn1 Zn 0.26425 0.23376 0.23876 1.00000
Zn2 Zn 0.73575 0.76624 0.76124 1.00000
Zn3 Zn 0.49699 0.76624 0.23876 1.00000
Zn4 Zn 0.50301 0.23376 0.76124 1.00000
Zn5 Zn 0.35678 0.64047 0.64235 1.00000
Zn6 Zn 0.64322 0.35953 0.35765 1.00000
Zn7 Zn 0.00086 0.35953 0.64235 1.00000
Zn8 Zn 0.99914 0.64047 0.35765 1.00000
Zn9 Zn 0.00000 0.50000 0.00000 1.00000
Zn10 Zn 0.50000 0.00000 0.50000 1.00000
Zn11 Zn 0.00000 0.00000 0.50000 1.00000
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