Ag2S13
Alexandria ALEXAlex-ID: agm010127296 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B13_387_spg1
AgS2 AgS9
2025-01-13 20:14:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010127296).
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 agm010127296
data_agm010127296
_cell_length_a 7.09700
_cell_length_b 8.39706
_cell_length_c 9.80417
_cell_angle_alpha 104.50224
_cell_angle_beta 91.30052
_cell_angle_gamma 101.02704
_cell_volume 553.67447
_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
Ag1 Ag 0.71229 0.43487 0.35883 1.00000
Ag2 Ag 0.49385 0.51673 0.68666 1.00000
S1 S 0.40692 0.30184 0.45996 1.00000
S2 S 0.52129 0.44201 0.04294 1.00000
S3 S 0.17753 0.35312 0.35694 1.00000
S4 S 0.93353 0.21140 0.39265 1.00000
S5 S 0.84556 0.84677 0.62612 1.00000
S6 S 0.47226 0.63375 0.95062 1.00000
S7 S 0.82561 0.59763 0.62545 1.00000
S8 S 0.78312 0.52645 0.14342 1.00000
S9 S 0.10859 0.00417 0.09867 1.00000
S10 S 0.90342 0.95913 0.22369 1.00000
S11 S 0.08106 0.99556 0.75406 1.00000
S12 S 0.22251 0.55403 0.83269 1.00000
S13 S 0.01245 0.12255 0.94729 1.00000
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