Cs2CrCl5O4
Alexandria ALEXAlex-ID: agm005240647 · 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
AB2C4D5_60_spg12
CsClO4 Cl2O Cr2O3 CsCl3
2023-05-05 07:54:28.796390
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240647).
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 agm005240647
data_agm005240647
_cell_length_a 9.89352
_cell_length_b 9.89352
_cell_length_c 7.56830
_cell_angle_alpha 54.27554
_cell_angle_beta 54.27554
_cell_angle_gamma 32.70721
_cell_volume 317.64769
_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
Cs1 Cs 0.70431 0.70431 0.34996 1.00000
Cs2 Cs 0.29569 0.29569 0.65004 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.66370 0.66370 0.89101 1.00000
Cl2 Cl 0.33630 0.33630 0.10899 1.00000
Cl3 Cl 0.04659 0.04659 0.22851 1.00000
Cl4 Cl 0.95341 0.95341 0.77149 1.00000
Cl5 Cl 0.50000 0.50000 0.50000 1.00000
O1 O 0.70161 0.13032 0.19591 1.00000
O2 O 0.13032 0.70161 0.19591 1.00000
O3 O 0.29839 0.86968 0.80409 1.00000
O4 O 0.86968 0.29839 0.80409 1.00000
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