Li(Ag3I4)2
Alexandria ALEXAlex-ID: agm072928982 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_61_spg2
AgI I LiI
2024-10-06 17:00:53.691594
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072928982).
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 agm072928982
data_agm072928982
_cell_length_a 8.28552
_cell_length_b 8.28552
_cell_length_c 8.28552
_cell_angle_alpha 81.46674
_cell_angle_beta 81.46674
_cell_angle_gamma 81.46674
_cell_volume 551.61254
_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 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.46347 0.35504 0.13718 1.00000
Ag2 Ag 0.13718 0.46347 0.35504 1.00000
Ag3 Ag 0.35504 0.13718 0.46347 1.00000
Ag4 Ag 0.53653 0.64496 0.86282 1.00000
Ag5 Ag 0.86282 0.53653 0.64496 1.00000
Ag6 Ag 0.64496 0.86282 0.53653 1.00000
I1 I 0.17394 0.17394 0.17394 1.00000
I2 I 0.82606 0.82606 0.82606 1.00000
I3 I 0.17587 0.34889 0.69116 1.00000
I4 I 0.69116 0.17587 0.34889 1.00000
I5 I 0.34889 0.69116 0.17587 1.00000
I6 I 0.82413 0.65111 0.30884 1.00000
I7 I 0.30884 0.82413 0.65111 1.00000
I8 I 0.65111 0.30884 0.82413 1.00000
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