Cs3Sr4C3O9F5
Alexandria ALEXAlex-ID: agm010650197 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C4D5E9_0_spg186
CsSrCO3F SrF2
2024-08-25 00:06:10.655426
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010650197).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010650197
data_agm010650197
_cell_length_a 11.28870
_cell_length_b 11.28870
_cell_length_c 7.29457
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 805.04084
_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 0.87639 0.75278 0.43016 1.00000
Cs2 Cs 0.87639 0.12361 0.43016 1.00000
Cs3 Cs 0.24722 0.12361 0.43016 1.00000
Cs4 Cs 0.12361 0.24722 0.93016 1.00000
Cs5 Cs 0.12361 0.87639 0.93016 1.00000
Cs6 Cs 0.75278 0.87639 0.93016 1.00000
Sr1 Sr 0.33333 0.66667 0.12892 1.00000
Sr2 Sr 0.66667 0.33333 0.62892 1.00000
Sr3 Sr 0.53718 0.46282 0.09272 1.00000
Sr4 Sr 0.92563 0.46282 0.09272 1.00000
Sr5 Sr 0.53718 0.07437 0.09272 1.00000
Sr6 Sr 0.46282 0.53718 0.59272 1.00000
Sr7 Sr 0.07437 0.53718 0.59272 1.00000
Sr8 Sr 0.46282 0.92563 0.59272 1.00000
C1 C 0.40625 0.20313 0.86624 1.00000
C2 C 0.79687 0.59375 0.86624 1.00000
C3 C 0.79687 0.20313 0.86624 1.00000
C4 C 0.59375 0.79687 0.36624 1.00000
C5 C 0.20313 0.40625 0.36624 1.00000
C6 C 0.20313 0.79687 0.36624 1.00000
O1 O 0.37460 0.18730 0.03984 1.00000
O2 O 0.81270 0.62540 0.03984 1.00000
O3 O 0.81270 0.18730 0.03984 1.00000
O4 O 0.62540 0.81270 0.53984 1.00000
O5 O 0.18730 0.37460 0.53984 1.00000
O6 O 0.18730 0.81270 0.53984 1.00000
O7 O 0.42464 0.11235 0.78063 1.00000
O8 O 0.68771 0.57536 0.78063 1.00000
O9 O 0.88765 0.31229 0.78063 1.00000
O10 O 0.57536 0.88765 0.28063 1.00000
O11 O 0.31229 0.42464 0.28063 1.00000
O12 O 0.11235 0.68771 0.28063 1.00000
O13 O 0.68771 0.11235 0.78063 1.00000
O14 O 0.88765 0.57536 0.78063 1.00000
O15 O 0.42464 0.31229 0.78063 1.00000
O16 O 0.31229 0.88765 0.28063 1.00000
O17 O 0.11235 0.42464 0.28063 1.00000
O18 O 0.57536 0.68771 0.28063 1.00000
F1 F 0.57089 0.42911 0.41308 1.00000
F2 F 0.85822 0.42911 0.41308 1.00000
F3 F 0.57089 0.14178 0.41308 1.00000
F4 F 0.42911 0.57089 0.91308 1.00000
F5 F 0.14178 0.57089 0.91308 1.00000
F6 F 0.42911 0.85822 0.91308 1.00000
F7 F 0.66667 0.33333 0.99851 1.00000
F8 F 0.33333 0.66667 0.49851 1.00000
F9 F 0.00000 0.00000 0.68591 1.00000
F10 F 0.00000 0.00000 0.18591 1.00000
