CsLa2C6N6ClO6
Alexandria ALEXAlex-ID: agm010318167 · 空间群: P6_3/m (#176)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6E6F6_0_spg176
CsLa2C6N6ClO6
2025-03-10 18:29:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010318167).
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 agm010318167
data_agm010318167
_cell_length_a 6.83978
_cell_length_b 6.83978
_cell_length_c 15.23969
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 617.43537
_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 0.66667 0.33333 0.25000 1.00000
Cs2 Cs 0.33333 0.66667 0.75000 1.00000
La1 La 0.33333 0.66667 0.05275 1.00000
La2 La 0.66667 0.33333 0.55275 1.00000
La3 La 0.66667 0.33333 0.94725 1.00000
La4 La 0.33333 0.66667 0.44725 1.00000
C1 C 0.95491 0.16732 0.09278 1.00000
C2 C 0.83268 0.78759 0.09278 1.00000
C3 C 0.21241 0.04509 0.09278 1.00000
C4 C 0.04509 0.83268 0.59278 1.00000
C5 C 0.16732 0.21241 0.59278 1.00000
C6 C 0.78759 0.95491 0.59278 1.00000
C7 C 0.04509 0.83268 0.90722 1.00000
C8 C 0.16732 0.21241 0.90722 1.00000
C9 C 0.78759 0.95491 0.90722 1.00000
C10 C 0.95491 0.16732 0.40722 1.00000
C11 C 0.83268 0.78759 0.40722 1.00000
C12 C 0.21241 0.04509 0.40722 1.00000
N1 N 0.17495 0.22088 0.09660 1.00000
N2 N 0.77912 0.95407 0.09660 1.00000
N3 N 0.04593 0.82505 0.09660 1.00000
N4 N 0.82505 0.77912 0.59660 1.00000
N5 N 0.22088 0.04593 0.59660 1.00000
N6 N 0.95407 0.17495 0.59660 1.00000
N7 N 0.82505 0.77912 0.90340 1.00000
N8 N 0.22088 0.04593 0.90340 1.00000
N9 N 0.95407 0.17495 0.90340 1.00000
N10 N 0.17495 0.22088 0.40340 1.00000
N11 N 0.77912 0.95407 0.40340 1.00000
N12 N 0.04593 0.82505 0.40340 1.00000
Cl1 Cl 0.33333 0.66667 0.25000 1.00000
Cl2 Cl 0.66667 0.33333 0.75000 1.00000
O1 O 0.92141 0.33595 0.07890 1.00000
O2 O 0.66405 0.58546 0.07890 1.00000
O3 O 0.41454 0.07859 0.07890 1.00000
O4 O 0.07859 0.66405 0.57890 1.00000
O5 O 0.33595 0.41454 0.57890 1.00000
O6 O 0.58546 0.92141 0.57890 1.00000
O7 O 0.07859 0.66405 0.92110 1.00000
O8 O 0.33595 0.41454 0.92110 1.00000
O9 O 0.58546 0.92141 0.92110 1.00000
O10 O 0.92141 0.33595 0.42110 1.00000
O11 O 0.66405 0.58546 0.42110 1.00000
O12 O 0.41454 0.07859 0.42110 1.00000
