Na3Li3In8
Alexandria ALEXAlex-ID: agm005689505 · 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
A3B3C8_24_spg71
NaIn2 LiIn NaIn
2023-06-29 10:17:23.968848
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689505).
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 agm005689505
data_agm005689505
_cell_length_a 4.84611
_cell_length_b 8.84064
_cell_length_c 8.84064
_cell_angle_alpha 80.97868
_cell_angle_beta 74.09273
_cell_angle_gamma 74.09273
_cell_volume 348.93525
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.78508 0.21492 0.21492 1.00000
Na3 Na 0.21492 0.78508 0.78508 1.00000
Li1 Li 0.50000 0.00000 0.00000 1.00000
Li2 Li 0.00000 0.83965 0.16035 1.00000
Li3 Li 1.00000 0.16035 0.83965 1.00000
In1 In 0.63524 0.07738 0.65214 1.00000
In2 In 0.36476 0.92262 0.34786 1.00000
In3 In 0.63524 0.65214 0.07738 1.00000
In4 In 0.36476 0.34786 0.92262 1.00000
In5 In 0.87065 0.75872 0.49999 1.00000
In6 In 0.12935 0.24128 0.50001 1.00000
In7 In 0.87065 0.49999 0.75872 1.00000
In8 In 0.12935 0.50001 0.24128 1.00000
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