Li4ZrS4
Alexandria ALEXAlex-ID: agm006031442 · 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
AB4C4_298_spg12
Li2ZrS3 Li2S
2023-08-10 22:18:53.038595
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006031442).
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 agm006031442
data_agm006031442
_cell_length_a 3.74221
_cell_length_b 6.52148
_cell_length_c 7.77882
_cell_angle_alpha 79.51648
_cell_angle_beta 76.08170
_cell_angle_gamma 73.32673
_cell_volume 175.21225
_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 0.70920 0.40210 0.17950 1.00000
Li2 Li 0.85046 0.92238 0.37670 1.00000
Li3 Li 0.29080 0.59790 0.82050 1.00000
Li4 Li 0.14954 0.07762 0.62330 1.00000
Zr1 Zr 0.50000 0.00000 0.00000 1.00000
S1 S 0.27064 0.16083 0.29788 1.00000
S2 S 0.72936 0.83917 0.70212 1.00000
S3 S 0.92337 0.27234 0.88091 1.00000
S4 S 0.07663 0.72766 0.11909 1.00000
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