Sr6SN3Cl2
Alexandria ALEXAlex-ID: agm075868233 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
SrN Sr2NCl SrS
2025-01-09 19:00:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075868233).
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 agm075868233
data_agm075868233
_cell_length_a 6.82797
_cell_length_b 6.82797
_cell_length_c 7.31064
_cell_angle_alpha 81.00724
_cell_angle_beta 98.99276
_cell_angle_gamma 60.04316
_cell_volume 280.51568
_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 0.57613 0.09954 0.70081 1.00000
Sr2 Sr 0.42387 0.90046 0.29919 1.00000
Sr3 Sr 0.09954 0.57613 0.29919 1.00000
Sr4 Sr 0.90046 0.42387 0.70081 1.00000
Sr5 Sr 0.77355 0.22645 0.29257 1.00000
Sr6 Sr 0.22645 0.77355 0.70743 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
N1 N 0.83388 0.83388 0.50000 1.00000
N2 N 0.16612 0.16612 0.50000 1.00000
N3 N 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.66723 0.66723 0.00000 1.00000
Cl2 Cl 0.33277 0.33277 0.00000 1.00000
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