Sr2Li12Zn3Ag
Alexandria ALEXAlex-ID: agm004501422 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_96_spg166
SrLiAg Sr5LiAg2 Li2Zn Li
2022-06-20 03:49:07.301324
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004501422).
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 agm004501422
data_agm004501422
_cell_length_a 10.83589
_cell_length_b 10.83589
_cell_length_c 10.83589
_cell_angle_alpha 37.25835
_cell_angle_beta 37.25835
_cell_angle_gamma 37.25835
_cell_volume 418.03231
_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
Sr1 Sr 0.65050 0.65050 0.65050 1.00000
Sr2 Sr 0.34950 0.34950 0.34950 1.00000
Li1 Li 0.40989 0.40989 0.80919 1.00000
Li2 Li 0.93397 0.93397 0.35339 1.00000
Li3 Li 0.35339 0.93397 0.93397 1.00000
Li4 Li 0.80919 0.40989 0.40989 1.00000
Li5 Li 0.93397 0.35339 0.93397 1.00000
Li6 Li 0.40989 0.80919 0.40989 1.00000
Li7 Li 0.59011 0.59011 0.19081 1.00000
Li8 Li 0.06603 0.06603 0.64661 1.00000
Li9 Li 0.64661 0.06603 0.06603 1.00000
Li10 Li 0.19081 0.59011 0.59011 1.00000
Li11 Li 0.06603 0.64661 0.06603 1.00000
Li12 Li 0.59011 0.19081 0.59011 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
Zn2 Zn 0.00000 0.50000 0.00000 1.00000
Zn3 Zn 0.00000 0.00000 0.50000 1.00000
Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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