CsCoH24(C7N4)2
Alexandria ALEXAlex-ID: agm006228933 · 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
ABC8D14E24_0_spg12
Cs2CN2 H4C H3N C Co
2024-11-07 23:12:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228933).
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 agm006228933
data_agm006228933
_cell_length_a 9.13385
_cell_length_b 9.13385
_cell_length_c 9.11519
_cell_angle_alpha 60.25363
_cell_angle_beta 60.25363
_cell_angle_gamma 60.08741
_cell_volume 540.13410
_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 0.50000 0.50000 0.50000 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.24483 0.24483 0.49025 1.00000
H2 H 0.75517 0.75517 0.50975 1.00000
H3 H 0.25327 0.44964 0.30524 1.00000
H4 H 0.55036 0.74673 0.69476 1.00000
H5 H 0.74673 0.55036 0.69476 1.00000
H6 H 0.44964 0.25327 0.30524 1.00000
H7 H 0.28870 0.28870 0.98741 1.00000
H8 H 0.71130 0.71130 0.01259 1.00000
H9 H 0.27844 0.47505 0.01594 1.00000
H10 H 0.52495 0.72156 0.98406 1.00000
H11 H 0.72156 0.52495 0.98406 1.00000
H12 H 0.47505 0.27844 0.01594 1.00000
H13 H 0.99353 0.26226 0.45103 1.00000
H14 H 0.73774 0.00647 0.54897 1.00000
H15 H 0.00647 0.73774 0.54897 1.00000
H16 H 0.26226 0.99353 0.45103 1.00000
H17 H 0.01208 0.27437 0.23981 1.00000
H18 H 0.72563 0.98792 0.76019 1.00000
H19 H 0.98792 0.72563 0.76019 1.00000
H20 H 0.27437 0.01208 0.23981 1.00000
H21 H 0.00201 0.46410 0.26225 1.00000
H22 H 0.53590 0.99799 0.73775 1.00000
H23 H 0.99799 0.53590 0.73775 1.00000
H24 H 0.46410 0.00201 0.26225 1.00000
C1 C 0.14515 0.14515 0.86842 1.00000
C2 C 0.85485 0.85485 0.13158 1.00000
C3 C 0.86047 0.15209 0.84794 1.00000
C4 C 0.84791 0.13953 0.15206 1.00000
C5 C 0.13953 0.84791 0.15206 1.00000
C6 C 0.15209 0.86047 0.84794 1.00000
C7 C 0.30317 0.30317 0.34527 1.00000
C8 C 0.69683 0.69683 0.65473 1.00000
C9 C 0.32891 0.32891 0.05338 1.00000
C10 C 0.67109 0.67109 0.94662 1.00000
C11 C 0.04984 0.31756 0.30507 1.00000
C12 C 0.68244 0.95016 0.69493 1.00000
C13 C 0.95016 0.68244 0.69493 1.00000
C14 C 0.31756 0.04984 0.30507 1.00000
N1 N 0.23590 0.23590 0.78534 1.00000
N2 N 0.76410 0.76410 0.21466 1.00000
N3 N 0.77278 0.24685 0.75338 1.00000
N4 N 0.75315 0.22722 0.24662 1.00000
N5 N 0.22722 0.75315 0.24662 1.00000
N6 N 0.24685 0.77278 0.75338 1.00000
N7 N 0.24991 0.24991 0.25216 1.00000
N8 N 0.75009 0.75009 0.74784 1.00000
