CoC2N3
Alexandria ALEXAlex-ID: agm005286950 · 空间群: P3_121 (#152)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_808_spg152
N2 C CoN
2023-05-07 12:40:08.360249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286950).
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
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# CIF generated by HEAS from Alexandria entry agm005286950
data_agm005286950
_cell_length_a 3.15292
_cell_length_b 3.15292
_cell_length_c 21.92908
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 188.78915
_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
Co1 Co 0.00000 0.38329 0.66667 1.00000
Co2 Co 0.38329 0.00000 0.33333 1.00000
Co3 Co 0.61671 0.61671 0.00000 1.00000
C1 C 0.99044 0.37507 0.22132 1.00000
C2 C 0.38464 0.00956 0.88799 1.00000
C3 C 0.62493 0.61536 0.55466 1.00000
C4 C 0.00956 0.38464 0.11201 1.00000
C5 C 0.37507 0.99044 0.77868 1.00000
C6 C 0.61536 0.62493 0.44534 1.00000
N1 N 0.00000 0.24937 0.16667 1.00000
N2 N 0.24937 0.00000 0.83333 1.00000
N3 N 0.75063 0.75063 0.50000 1.00000
N4 N 0.97642 0.41309 0.27610 1.00000
N5 N 0.43666 0.02358 0.94277 1.00000
N6 N 0.58691 0.56334 0.60943 1.00000
N7 N 0.02358 0.43666 0.05723 1.00000
N8 N 0.41309 0.97642 0.72390 1.00000
N9 N 0.56334 0.58691 0.39057 1.00000
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