Sr(Li3Ca)2
Alexandria ALEXAlex-ID: agm005642349 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_735_spg191
Li2Ca Sr Li
2023-07-12 20:32:47.429328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642349).
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 agm005642349
data_agm005642349
_cell_length_a 3.97264
_cell_length_b 8.92601
_cell_length_c 9.72493
_cell_angle_alpha 117.32089
_cell_angle_beta 114.10589
_cell_angle_gamma 89.99923
_cell_volume 272.08622
_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 1.00000 1.00000 0.00000 1.00000
Li1 Li 0.83797 0.00022 0.33932 1.00000
Li2 Li 0.16203 0.99978 0.66068 1.00000
Li3 Li 0.16202 0.66090 0.66068 1.00000
Li4 Li 0.49998 0.33962 0.99998 1.00000
Li5 Li 0.50002 0.66038 0.00002 1.00000
Li6 Li 0.83798 0.33910 0.33932 1.00000
Ca1 Ca 0.66660 0.33334 0.66667 1.00000
Ca2 Ca 0.33340 0.66666 0.33333 1.00000
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