LiSc3Zn8
Alexandria ALEXAlex-ID: agm005986355 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_29_spg160
Li3Zn4 ScZn2 ScZn3
2023-09-08 09:15:43.549000
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005986355).
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 agm005986355
data_agm005986355
_cell_length_a 5.22106
_cell_length_b 5.22106
_cell_length_c 9.02839
_cell_angle_alpha 73.19310
_cell_angle_beta 73.19310
_cell_angle_gamma 60.00000
_cell_volume 200.90639
_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 0.87374 0.87374 0.37879 1.00000
Sc1 Sc 0.37665 0.37665 0.87005 1.00000
Sc2 Sc 0.99768 0.99768 0.00696 1.00000
Sc3 Sc 0.50110 0.50110 0.49671 1.00000
Zn1 Zn 0.93637 0.43791 0.18782 1.00000
Zn2 Zn 0.43776 0.93781 0.68661 1.00000
Zn3 Zn 0.43791 0.43791 0.18782 1.00000
Zn4 Zn 0.93781 0.93781 0.68661 1.00000
Zn5 Zn 0.18792 0.18792 0.43624 1.00000
Zn6 Zn 0.68734 0.68734 0.93797 1.00000
Zn7 Zn 0.43791 0.93637 0.18782 1.00000
Zn8 Zn 0.93781 0.43776 0.68661 1.00000
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