AsSeS6
Alexandria ALEXAlex-ID: agm033405078 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1539_spg1
As2S3 SeS7 Se
2024-12-24 23:14:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033405078).
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 agm033405078
data_agm033405078
_cell_length_a 6.09747
_cell_length_b 10.71986
_cell_length_c 16.19631
_cell_angle_alpha 113.99487
_cell_angle_beta 104.48704
_cell_angle_gamma 107.96662
_cell_volume 829.63891
_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
As1 As 0.46244 0.03476 0.92336 1.00000
As2 As 0.96268 0.99119 0.03531 1.00000
Se1 Se 0.68510 0.03676 0.81685 1.00000
Se2 Se 0.23379 0.62744 0.64342 1.00000
S1 S 0.07037 0.32701 0.33959 1.00000
S2 S 0.28228 0.11496 0.19575 1.00000
S3 S 0.49169 0.54864 0.58492 1.00000
S4 S 0.34087 0.86298 0.67251 1.00000
S5 S 0.63286 0.80428 0.02847 1.00000
S6 S 0.81107 0.16738 0.07234 1.00000
S7 S 0.85086 0.54177 0.99936 1.00000
S8 S 0.35647 0.23549 0.95649 1.00000
S9 S 0.41186 0.52162 0.44596 1.00000
S10 S 0.12196 0.13207 0.29432 1.00000
S11 S 0.62392 0.60755 0.92655 1.00000
S12 S 0.66178 0.44611 0.06479 1.00000
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