YbCoC6N6O5
Alexandria ALEXAlex-ID: agm005245142 · 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
ABC5D6E6_0_spg63
YbCo(CO3)2 YbCO3 CoN N2 C
2024-11-12 01:52:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245142).
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 agm005245142
data_agm005245142
_cell_length_a 7.41214
_cell_length_b 7.41214
_cell_length_c 13.26376
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 631.08005
_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
Yb1 Yb 0.33333 0.66667 0.75000 1.00000
Yb2 Yb 0.66667 0.33333 0.25000 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
C1 C 0.76496 0.86655 0.91743 1.00000
C2 C 0.23504 0.13345 0.08257 1.00000
C3 C 0.10159 0.23504 0.91743 1.00000
C4 C 0.23504 0.13345 0.41743 1.00000
C5 C 0.89841 0.76496 0.08257 1.00000
C6 C 0.76496 0.86655 0.58257 1.00000
C7 C 0.13345 0.89841 0.91743 1.00000
C8 C 0.89841 0.76496 0.41743 1.00000
C9 C 0.86655 0.10159 0.08257 1.00000
C10 C 0.10159 0.23504 0.58257 1.00000
C11 C 0.86655 0.10159 0.41743 1.00000
C12 C 0.13345 0.89841 0.58257 1.00000
N1 N 0.61952 0.78647 0.86422 1.00000
N2 N 0.38048 0.21353 0.13578 1.00000
N3 N 0.16695 0.38048 0.86422 1.00000
N4 N 0.38048 0.21353 0.36422 1.00000
N5 N 0.83305 0.61952 0.13578 1.00000
N6 N 0.61952 0.78647 0.63578 1.00000
N7 N 0.21353 0.83305 0.86422 1.00000
N8 N 0.83305 0.61952 0.36422 1.00000
N9 N 0.78647 0.16695 0.13578 1.00000
N10 N 0.16695 0.38048 0.63578 1.00000
N11 N 0.78647 0.16695 0.36422 1.00000
N12 N 0.21353 0.83305 0.63578 1.00000
O1 O 0.66667 0.33333 0.82371 1.00000
O2 O 0.33333 0.66667 0.17629 1.00000
O3 O 0.33333 0.66667 0.32371 1.00000
O4 O 0.66667 0.33333 0.67629 1.00000
O5 O 0.84717 0.33436 0.75000 1.00000
O6 O 0.15283 0.66564 0.25000 1.00000
O7 O 0.48719 0.15283 0.75000 1.00000
O8 O 0.51281 0.84717 0.25000 1.00000
O9 O 0.66564 0.51281 0.75000 1.00000
O10 O 0.33436 0.48719 0.25000 1.00000
