ErAgSeS
Alexandria ALEXAlex-ID: agm005191663 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_1545_spg166
Er2SeS2 Ag2Se
2022-07-11 14:53:50.293005
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005191663).
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 agm005191663
data_agm005191663
_cell_length_a 4.39413
_cell_length_b 4.39413
_cell_length_c 11.37732
_cell_angle_alpha 78.86572
_cell_angle_beta 78.86572
_cell_angle_gamma 60.00000
_cell_volume 185.45623
_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
Er1 Er 0.61257 0.61257 0.16229 1.00000
Er2 Er 0.38743 0.38743 0.83771 1.00000
Ag1 Ag 0.80915 0.80915 0.57255 1.00000
Ag2 Ag 0.19085 0.19085 0.42745 1.00000
Se1 Se 0.10759 0.10759 0.67723 1.00000
Se2 Se 0.89241 0.89241 0.32277 1.00000
S1 S 0.69686 0.69686 0.90941 1.00000
S2 S 0.30314 0.30314 0.09059 1.00000
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