Cr2SbCl2
Alexandria ALEXAlex-ID: agm005413085 · 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_1985_spg71
Cr Sb CrCl3
2023-03-17 11:56:24.131985
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005413085).
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 agm005413085
data_agm005413085
_cell_length_a 5.86448
_cell_length_b 5.86448
_cell_length_c 5.86448
_cell_angle_alpha 133.07565
_cell_angle_beta 133.07565
_cell_angle_gamma 68.53537
_cell_volume 105.68797
_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 0.25000 0.75000 0.50000 1.00000
Cr2 Cr 0.75000 0.25000 0.50000 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.65521 0.65521 0.00000 1.00000
Cl2 Cl 0.34479 0.34479 0.00000 1.00000
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