Cr2SiCl2
Alexandria ALEXAlex-ID: agm005407182 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5_spg139
Cr3Si SiCl4 CrCl3
2023-03-17 21:19:58.274896
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407182).
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 agm005407182
data_agm005407182
_cell_length_a 6.49122
_cell_length_b 6.49122
_cell_length_c 6.49122
_cell_angle_alpha 142.96258
_cell_angle_beta 142.96258
_cell_angle_gamma 53.38146
_cell_volume 98.60648
_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
Cr1 Cr 0.61901 0.61901 0.00000 1.00000
Cr2 Cr 0.38099 0.38099 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.25000 0.75000 0.50000 1.00000
Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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