Sr(AcS2)2
Alexandria ALEXAlex-ID: agm044932265 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2584_spg1
Sr(AcS2)2
2024-10-15 18:12:17.569336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044932265).
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 agm044932265
data_agm044932265
_cell_length_a 7.82132
_cell_length_b 7.82132
_cell_length_c 7.82132
_cell_angle_alpha 109.48794
_cell_angle_beta 109.48794
_cell_angle_gamma 109.43779
_cell_volume 368.31410
_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
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Sr2 Sr 0.25000 0.75000 0.50000 1.00000
Ac1 Ac 0.62500 0.24420 0.11920 1.00000
Ac2 Ac 0.75580 0.87500 0.38080 1.00000
Ac3 Ac 0.12500 0.50580 0.88080 1.00000
Ac4 Ac 0.49420 0.37500 0.61920 1.00000
S1 S 0.02090 0.27014 0.39888 1.00000
S2 S 0.22910 0.12799 0.74924 1.00000
S3 S 0.87125 0.62201 0.60112 1.00000
S4 S 0.37875 0.47986 0.25076 1.00000
S5 S 0.72986 0.12875 0.75076 1.00000
S6 S 0.87201 0.62125 0.10112 1.00000
S7 S 0.52014 0.77090 0.89888 1.00000
S8 S 0.37799 0.97910 0.24924 1.00000
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