Ba4ZnNi2
Alexandria ALEXAlex-ID: agm096793587 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_171_spg82
Ba2ZnNi Ba6Ni BaZnNi2
2025-04-11 10:33:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096793587).
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 agm096793587
data_agm096793587
_cell_length_a 4.83570
_cell_length_b 5.80641
_cell_length_c 9.26151
_cell_angle_alpha 101.07938
_cell_angle_beta 79.66848
_cell_angle_gamma 82.81218
_cell_volume 247.60725
_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 0.83530 0.41170 0.82746 1.00000
Ba2 Ba 0.65027 0.17556 0.35267 1.00000
Ba3 Ba 0.34973 0.82444 0.64733 1.00000
Ba4 Ba 0.16470 0.58830 0.17254 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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