C5N4
Alexandria ALEXAlex-ID: agm005250168 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B5_114_spg161
N2 C
2023-05-07 13:43:44.585196
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005250168).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005250168
data_agm005250168
_cell_length_a 6.88318
_cell_length_b 6.88318
_cell_length_c 6.88318
_cell_angle_alpha 89.96085
_cell_angle_beta 89.96085
_cell_angle_gamma 89.96085
_cell_volume 326.11196
_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
C1 C 0.38067 0.62512 0.37083 1.00000
C2 C 0.88067 0.87083 0.12512 1.00000
C3 C 0.87083 0.12512 0.88067 1.00000
C4 C 0.12512 0.88067 0.87083 1.00000
C5 C 0.62512 0.37083 0.38067 1.00000
C6 C 0.62501 0.62501 0.62501 1.00000
C7 C 0.00039 0.00039 0.00039 1.00000
C8 C 0.37083 0.38067 0.62512 1.00000
C9 C 0.50039 0.50039 0.50039 1.00000
C10 C 0.12501 0.12501 0.12501 1.00000
N1 N 0.28716 0.72246 0.26963 1.00000
N2 N 0.76963 0.22246 0.78716 1.00000
N3 N 0.78716 0.76963 0.22246 1.00000
N4 N 0.26963 0.28716 0.72246 1.00000
N5 N 0.22232 0.22232 0.22232 1.00000
N6 N 0.22246 0.78716 0.76963 1.00000
N7 N 0.72232 0.72232 0.72232 1.00000
N8 N 0.72246 0.26963 0.28716 1.00000
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