LiCa5S6
Alexandria ALEXAlex-ID: agm006124189 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_8_spg12
Li2S CaS LiS13
2023-08-31 05:13:33.722055
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124189).
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 agm006124189
data_agm006124189
_cell_length_a 6.94126
_cell_length_b 6.94126
_cell_length_c 6.93698
_cell_angle_alpha 99.59909
_cell_angle_beta 99.59909
_cell_angle_gamma 120.01967
_cell_volume 272.81661
_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
Ca1 Ca 0.83471 0.16529 0.50000 1.00000
Ca2 Ca 0.66689 0.33311 1.00000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Ca4 Ca 0.33311 0.66689 0.00000 1.00000
Ca5 Ca 0.16529 0.83471 0.50000 1.00000
S1 S 0.41538 0.08316 0.24942 1.00000
S2 S 0.91684 0.58462 0.75058 1.00000
S3 S 0.24941 0.24941 0.75136 1.00000
S4 S 0.75059 0.75059 0.24864 1.00000
S5 S 0.08316 0.41538 0.24942 1.00000
S6 S 0.58462 0.91684 0.75058 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
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