CsBaCrCl6
Alexandria ALEXAlex-ID: agm005100409 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
Cs3Cr2Cl9 BaCl2 CrCl3
2022-08-12 10:49:11.806785
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100409).
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 agm005100409
data_agm005100409
_cell_length_a 7.33305
_cell_length_b 7.33345
_cell_length_c 7.27864
_cell_angle_alpha 90.00544
_cell_angle_beta 90.00315
_cell_angle_gamma 59.99681
_cell_volume 338.96898
_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 0.99997 0.00001 0.99999 1.00000
Ba1 Ba 0.66663 0.66666 0.50000 1.00000
Cr1 Cr 0.33332 0.33336 0.49998 1.00000
Cl1 Cl 0.06997 0.33507 0.30695 1.00000
Cl2 Cl 0.33504 0.06999 0.69304 1.00000
Cl3 Cl 0.59490 0.33508 0.69304 1.00000
Cl4 Cl 0.06996 0.59495 0.69300 1.00000
Cl5 Cl 0.33504 0.59494 0.30695 1.00000
Cl6 Cl 0.59494 0.06998 0.30696 1.00000
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