Na2LiCl3
Alexandria ALEXAlex-ID: agm033265692 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_871_spg71
LiCl NaCl
2025-04-15 06:38:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033265692).
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 agm033265692
data_agm033265692
_cell_length_a 8.69080
_cell_length_b 8.69080
_cell_length_c 8.69080
_cell_angle_alpha 153.84098
_cell_angle_beta 153.84098
_cell_angle_gamma 37.33078
_cell_volume 127.39566
_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 0.33450 0.33450 0.00000 1.00000
Na2 Na 0.66550 0.66550 0.00000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.83981 0.83981 0.00000 1.00000
Cl2 Cl 0.16019 0.16019 0.00000 1.00000
Cl3 Cl 0.50000 0.50000 0.00000 1.00000
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