Li2ScZn4
Alexandria ALEXAlex-ID: agm024453853 · 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
AB2C4_1633_spg166
ScZn2 LiZn
2025-05-05 06:13:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024453853).
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 agm024453853
data_agm024453853
_cell_length_a 4.42355
_cell_length_b 4.42355
_cell_length_c 7.04220
_cell_angle_alpha 71.97578
_cell_angle_beta 108.02422
_cell_angle_gamma 120.11560
_cell_volume 111.34120
_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 0.85359 0.14641 0.05923 1.00000
Li2 Li 0.14641 0.85359 0.94077 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Zn1 Zn 0.41876 0.58124 0.75779 1.00000
Zn2 Zn 0.58124 0.41876 0.24221 1.00000
Zn3 Zn 0.27470 0.72530 0.32253 1.00000
Zn4 Zn 0.72530 0.27470 0.67747 1.00000
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