Sr2Si2Cl
Alexandria ALEXAlex-ID: agm005972467 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_2409_spg12
SrSi2 SrSi SrCl2
2023-08-04 09:02:03.102646
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005972467).
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 agm005972467
data_agm005972467
_cell_length_a 4.18787
_cell_length_b 4.18787
_cell_length_c 8.82014
_cell_angle_alpha 90.00547
_cell_angle_beta 103.66451
_cell_angle_gamma 120.14948
_cell_volume 128.67233
_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 0.82891 0.41469 0.24359 1.00000
Sr2 Sr 0.17109 0.58531 0.75641 1.00000
Si1 Si 0.35164 0.17551 0.52716 1.00000
Si2 Si 0.64836 0.82449 0.47284 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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