Li(Zn3Ga)2
Alexandria ALEXAlex-ID: agm005656096 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2832_spg69
LiZn3 Li2Ga7 Zn
2023-07-08 14:59:26.685955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656096).
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 agm005656096
data_agm005656096
_cell_length_a 4.71290
_cell_length_b 4.71291
_cell_length_c 16.59981
_cell_angle_alpha 113.55001
_cell_angle_beta 113.55000
_cell_angle_gamma 65.71433
_cell_volume 295.62793
_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
Li1 Li 0.99975 0.00025 0.25000 1.00000
Li2 Li 0.00025 0.99975 0.75000 1.00000
Zn1 Zn 0.24765 0.24767 0.49781 1.00000
Zn2 Zn 0.75233 0.75235 0.00219 1.00000
Zn3 Zn 0.75235 0.75233 0.50219 1.00000
Zn4 Zn 0.24767 0.24765 0.99781 1.00000
Zn5 Zn 0.15151 0.65093 0.90303 1.00000
Zn6 Zn 0.34907 0.84849 0.59697 1.00000
Zn7 Zn 0.84849 0.34907 0.09697 1.00000
Zn8 Zn 0.65093 0.15151 0.40303 1.00000
Zn9 Zn 0.34865 0.84885 0.09698 1.00000
Zn10 Zn 0.15115 0.65135 0.40302 1.00000
Zn11 Zn 0.65135 0.15115 0.90302 1.00000
Zn12 Zn 0.84885 0.34865 0.59698 1.00000
Ga1 Ga 0.33992 0.34034 0.25061 1.00000
Ga2 Ga 0.65966 0.66007 0.24939 1.00000
Ga3 Ga 0.66008 0.65966 0.74939 1.00000
Ga4 Ga 0.34034 0.33993 0.75061 1.00000
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