Y8GeS5
Alexandria ALEXAlex-ID: agm006116509 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_5_spg82
Y4GeS3 Y4S3 Y
2023-08-11 07:53:48.291487
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116509).
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 agm006116509
data_agm006116509
_cell_length_a 7.31110
_cell_length_b 7.31110
_cell_length_c 7.31109
_cell_angle_alpha 109.25211
_cell_angle_beta 109.25211
_cell_angle_gamma 109.91033
_cell_volume 300.81970
_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
Y1 Y 0.99431 0.75085 0.11792 1.00000
Y2 Y 0.24915 0.36707 0.24346 1.00000
Y3 Y 0.62146 0.87398 0.37744 1.00000
Y4 Y 0.12602 0.50346 0.74748 1.00000
Y5 Y 0.75598 0.37854 0.25252 1.00000
Y6 Y 0.12361 0.00569 0.75654 1.00000
Y7 Y 0.63293 0.87639 0.88208 1.00000
Y8 Y 0.49654 0.24402 0.62256 1.00000
Ge1 Ge 0.25000 0.75000 0.50000 1.00000
S1 S 0.87495 0.25191 0.87460 1.00000
S2 S 0.74809 0.62269 0.62305 1.00000
S3 S 0.37731 0.00036 0.12540 1.00000
S4 S 0.50000 0.50000 0.00000 1.00000
S5 S 0.99964 0.12505 0.37695 1.00000
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