Sr6InSi2
Alexandria ALEXAlex-ID: agm005696045 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1783_spg71
Sr5InSi2 Sr2Si Sr28In11
2023-07-09 14:21:36.418641
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696045).
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 agm005696045
data_agm005696045
_cell_length_a 9.51349
_cell_length_b 9.51349
_cell_length_c 9.51349
_cell_angle_alpha 106.11815
_cell_angle_beta 109.73841
_cell_angle_gamma 112.62231
_cell_volume 660.68677
_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 0.54366 0.72158 0.82208 1.00000
Sr2 Sr 0.45634 0.27842 0.17792 1.00000
Sr3 Sr 0.10050 0.27842 0.82208 1.00000
Sr4 Sr 0.89950 0.72158 0.17792 1.00000
Sr5 Sr 0.80709 0.75503 0.56211 1.00000
Sr6 Sr 0.19291 0.24497 0.43789 1.00000
Sr7 Sr 0.19291 0.75503 0.94794 1.00000
Sr8 Sr 0.80709 0.24497 0.05206 1.00000
Sr9 Sr 0.67842 0.34339 0.66497 1.00000
Sr10 Sr 0.32158 0.65661 0.33503 1.00000
Sr11 Sr 0.32158 0.98655 0.66497 1.00000
Sr12 Sr 0.67842 0.01345 0.33503 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.39306 0.89306 1.00000
Si2 Si 0.50000 0.60694 0.10694 1.00000
Si3 Si 0.67345 0.00000 0.67345 1.00000
Si4 Si 0.32655 1.00000 0.32655 1.00000
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