Ba6LiZn2
Alexandria ALEXAlex-ID: agm005804742 · 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
AB2C6_730_spg71
Li2Zn Ba2Zn Ba
2023-07-08 15:13:25.961917
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804742).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005804742
data_agm005804742
_cell_length_a 10.24499
_cell_length_b 10.24499
_cell_length_c 10.24499
_cell_angle_alpha 108.01745
_cell_angle_beta 111.35307
_cell_angle_gamma 109.06128
_cell_volume 827.03666
_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 0.53498 0.71924 0.81573 1.00000
Ba2 Ba 0.46502 0.28076 0.18427 1.00000
Ba3 Ba 0.09649 0.28076 0.81573 1.00000
Ba4 Ba 0.90351 0.71924 0.18427 1.00000
Ba5 Ba 0.78808 0.77038 0.55847 1.00000
Ba6 Ba 0.21192 0.22962 0.44153 1.00000
Ba7 Ba 0.21192 0.77038 0.98230 1.00000
Ba8 Ba 0.78808 0.22962 0.01770 1.00000
Ba9 Ba 0.70866 0.38967 0.68101 1.00000
Ba10 Ba 0.29134 0.61033 0.31899 1.00000
Ba11 Ba 0.29134 0.97235 0.68101 1.00000
Ba12 Ba 0.70866 0.02765 0.31899 1.00000
Li1 Li 0.00000 0.50000 0.50000 1.00000
Li2 Li 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.50000 0.38959 0.88959 1.00000
Zn2 Zn 0.50000 0.61041 0.11041 1.00000
Zn3 Zn 0.61422 0.00000 0.61422 1.00000
Zn4 Zn 0.38578 1.00000 0.38578 1.00000
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