In4Se3S2
Alexandria ALEXAlex-ID: agm005692027 · 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
A2B3C4_761_spg12
In2S3 InSe In2Se3
2023-06-30 21:52:00.214011
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692027).
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 agm005692027
data_agm005692027
_cell_length_a 7.07042
_cell_length_b 11.96665
_cell_length_c 8.92248
_cell_angle_alpha 144.01483
_cell_angle_beta 76.55319
_cell_angle_gamma 132.16484
_cell_volume 230.45697
_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
In1 In 0.29383 0.60160 0.70646 1.00000
In2 In 0.70617 0.39840 0.29354 1.00000
In3 In 0.11132 0.20655 0.88901 1.00000
In4 In 0.88868 0.79345 0.11099 1.00000
Se1 Se 0.40048 0.80663 0.59952 1.00000
Se2 Se 0.00000 0.00000 0.00000 1.00000
Se3 Se 0.59952 0.19337 0.40048 1.00000
S1 S 0.22673 0.38545 0.77270 1.00000
S2 S 0.77327 0.61455 0.22730 1.00000
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