CsCrSbF6
Alexandria ALEXAlex-ID: agm005097477 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
CsSb2F7 CsCr3F9 CsSbF4 Sb
2022-12-21 19:16:27.274489
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005097477).
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 agm005097477
data_agm005097477
_cell_length_a 5.90662
_cell_length_b 6.41440
_cell_length_c 6.04006
_cell_angle_alpha 91.33023
_cell_angle_beta 90.78251
_cell_angle_gamma 55.07189
_cell_volume 187.57086
_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 0.01201 0.01407 0.03628 1.00000
Cr1 Cr 0.64243 0.69372 0.49447 1.00000
Sb1 Sb 0.35886 0.32490 0.53431 1.00000
F1 F 0.01534 0.40716 0.34379 1.00000
F2 F 0.30697 0.98440 0.64290 1.00000
F3 F 0.63832 0.44312 0.68716 1.00000
F4 F 0.03078 0.65571 0.67895 1.00000
F5 F 0.39991 0.50887 0.28770 1.00000
F6 F 0.59513 0.96811 0.29436 1.00000
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