Li4Sc3BiS8
Alexandria ALEXAlex-ID: agm004727240 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
LiScS2 LiBiS2
2023-02-04 15:10:49.368647
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004727240).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004727240
data_agm004727240
_cell_length_a 7.56825
_cell_length_b 7.53175
_cell_length_c 7.56810
_cell_angle_alpha 120.16860
_cell_angle_beta 120.00067
_cell_angle_gamma 90.00000
_cell_volume 304.26198
_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 0.50000 0.00000 0.00000 1.00000
Li2 Li 0.50000 0.00000 0.50000 1.00000
Li3 Li 0.00000 0.00000 0.00000 1.00000
Li4 Li 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.50000 0.50000 1.00000
Sc3 Sc 0.00000 0.50000 0.50000 1.00000
Bi1 Bi 0.00000 0.50000 0.00000 1.00000
S1 S 0.25762 0.74643 0.98888 1.00000
S2 S 0.25761 0.74642 0.51522 1.00000
S3 S 0.25408 0.26232 0.50817 1.00000
S4 S 0.73126 0.74643 0.98888 1.00000
S5 S 0.26874 0.25357 0.01112 1.00000
S6 S 0.74592 0.73768 0.49183 1.00000
S7 S 0.74239 0.25358 0.48478 1.00000
S8 S 0.74238 0.25357 0.01112 1.00000
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