Y4AsSe2S
Alexandria ALEXAlex-ID: agm024355291 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_74_spg74
Y2SeS Y2AsSe
2025-03-24 12:00:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024355291).
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 agm024355291
data_agm024355291
_cell_length_a 8.12324
_cell_length_b 8.12324
_cell_length_c 8.12324
_cell_angle_alpha 120.22167
_cell_angle_beta 119.78491
_cell_angle_gamma 89.99472
_cell_volume 379.00362
_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 0.24226 0.23418 0.49192 1.00000
Y2 Y 0.24226 0.75034 0.00808 1.00000
Y3 Y 0.75774 0.24966 0.99192 1.00000
Y4 Y 0.75774 0.76582 0.50808 1.00000
Y5 Y 0.23751 0.75418 0.48332 1.00000
Y6 Y 0.77086 0.75418 0.01668 1.00000
Y7 Y 0.22914 0.24582 0.98332 1.00000
Y8 Y 0.76249 0.24582 0.51668 1.00000
As1 As 0.50000 0.00000 0.50000 1.00000
As2 As 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.00000 0.50000 0.50000 1.00000
Se2 Se 0.50000 0.50000 0.00000 1.00000
Se3 Se 0.50000 0.00000 0.00000 1.00000
Se4 Se 0.50000 0.50000 0.50000 1.00000
S1 S 0.00000 0.50000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
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