Ag3S7I2
Alexandria ALEXAlex-ID: agm101267331 · 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
A2B3C7_1292_spg1
AgS9 AgS2 AgI
2025-05-17 14:40:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101267331).
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 agm101267331
data_agm101267331
_cell_length_a 5.59142
_cell_length_b 6.20666
_cell_length_c 11.79247
_cell_angle_alpha 79.75736
_cell_angle_beta 70.70280
_cell_angle_gamma 67.12738
_cell_volume 355.30918
_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 0.14349 0.88244 0.09422 1.00000
Ag2 Ag 0.01805 0.12214 0.67443 1.00000
Ag3 Ag 0.80761 0.86127 0.45625 1.00000
S1 S 0.46433 0.46818 0.54222 1.00000
S2 S 0.12512 0.64979 0.67359 1.00000
S3 S 0.82244 0.58294 0.63752 1.00000
S4 S 0.54505 0.13169 0.62269 1.00000
S5 S 0.88383 0.14020 0.27864 1.00000
S6 S 0.16639 0.24850 0.30325 1.00000
S7 S 0.05565 0.59915 0.28609 1.00000
I1 I 0.76983 0.14892 0.95202 1.00000
I2 I 0.69821 0.66479 0.97908 1.00000
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