Y6Zn2S
Alexandria ALEXAlex-ID: agm005718331 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_647_spg14
Y4ZnS2 Y2Zn Y
2023-07-09 18:15:12.982510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005718331).
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 agm005718331
data_agm005718331
_cell_length_a 6.56595
_cell_length_b 7.30560
_cell_length_c 10.14078
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00816
_cell_angle_gamma 90.00000
_cell_volume 486.43496
_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 0.14044 0.02853 0.24808 1.00000
Y2 Y 0.17630 0.32568 0.55711 1.00000
Y3 Y 0.16278 0.30483 0.94021 1.00000
Y4 Y 0.33722 0.80483 0.55979 1.00000
Y5 Y 0.32370 0.82568 0.94289 1.00000
Y6 Y 0.35956 0.52853 0.25192 1.00000
Y7 Y 0.85956 0.97147 0.75192 1.00000
Y8 Y 0.82370 0.67432 0.44289 1.00000
Y9 Y 0.83722 0.69517 0.05979 1.00000
Y10 Y 0.66278 0.19517 0.44021 1.00000
Y11 Y 0.67630 0.17432 0.05711 1.00000
Y12 Y 0.64044 0.47147 0.74808 1.00000
Zn1 Zn 0.06632 0.60589 0.75280 1.00000
Zn2 Zn 0.43368 0.10589 0.74720 1.00000
Zn3 Zn 0.56632 0.89411 0.25280 1.00000
Zn4 Zn 0.93368 0.39411 0.24720 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
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