Re2SeS3
Alexandria ALEXAlex-ID: agm005691923 · 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
AB2C3_1487_spg12
ReSe2 ReS2
2023-08-25 04:40:46.918921
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691923).
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 agm005691923
data_agm005691923
_cell_length_a 3.18790
_cell_length_b 8.49423
_cell_length_c 9.94127
_cell_angle_alpha 98.76611
_cell_angle_beta 80.77357
_cell_angle_gamma 79.18429
_cell_volume 256.32901
_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
Re1 Re 0.84743 0.40328 0.90186 1.00000
Re2 Re 0.15257 0.59672 0.09814 1.00000
Re3 Re 0.64989 0.10580 0.59443 1.00000
Re4 Re 0.35011 0.89420 0.40557 1.00000
Se1 Se 0.44049 0.41977 0.69926 1.00000
Se2 Se 0.55951 0.58023 0.30074 1.00000
S1 S 0.05293 0.11186 0.78227 1.00000
S2 S 0.94707 0.88814 0.21773 1.00000
S3 S 0.68264 0.68832 0.94640 1.00000
S4 S 0.31736 0.31168 0.05360 1.00000
S5 S 0.80615 0.82072 0.56698 1.00000
S6 S 0.19385 0.17928 0.43302 1.00000
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