Sc5AgS8
Alexandria ALEXAlex-ID: agm006117784 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_44_spg216
ScAgS2 Sc2S3
2023-08-11 08:00:55.086654
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006117784).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006117784
data_agm006117784
_cell_length_a 7.61133
_cell_length_b 7.61133
_cell_length_c 7.61133
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 311.79309
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.62007 0.62007 0.13978 1.00000
Sc3 Sc 0.62007 0.62007 0.62007 1.00000
Sc4 Sc 0.13978 0.62007 0.62007 1.00000
Sc5 Sc 0.62007 0.13978 0.62007 1.00000
Ag1 Ag 0.25000 0.25000 0.25000 1.00000
S1 S 0.38477 0.84570 0.38477 1.00000
S2 S 0.84570 0.38477 0.38477 1.00000
S3 S 0.38477 0.38477 0.38477 1.00000
S4 S 0.38477 0.38477 0.84570 1.00000
S5 S 0.86723 0.86723 0.39830 1.00000
S6 S 0.39830 0.86723 0.86723 1.00000
S7 S 0.86723 0.86723 0.86723 1.00000
S8 S 0.86723 0.39830 0.86723 1.00000
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