Mn3(AgS3)2
Alexandria ALEXAlex-ID: agm005602453 · 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
A2B3C6_239_spg12
MnS2 Ag
2023-06-13 00:09:36.486597
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602453).
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 agm005602453
data_agm005602453
_cell_length_a 6.18843
_cell_length_b 6.01060
_cell_length_c 6.74557
_cell_angle_alpha 84.11902
_cell_angle_beta 78.51939
_cell_angle_gamma 59.01643
_cell_volume 210.80460
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.33335 0.33329 1.00000 1.00000
Mn3 Mn 0.66665 0.66671 0.00000 1.00000
Ag1 Ag 0.16102 0.67795 0.50000 1.00000
Ag2 Ag 0.83898 0.32205 0.50000 1.00000
S1 S 0.36110 0.66405 0.79189 1.00000
S2 S 0.71280 0.00000 0.81023 1.00000
S3 S 0.02515 0.33595 0.79189 1.00000
S4 S 0.28720 1.00000 0.18977 1.00000
S5 S 0.63890 0.33595 0.20811 1.00000
S6 S 0.97485 0.66405 0.20811 1.00000
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