K3C6N9O
Alexandria ALEXAlex-ID: agm005290549 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D9_10_spg1
KCNO KC2N3 KN6 C
2023-05-07 22:22:24.506083
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290549).
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 agm005290549
data_agm005290549
_cell_length_a 3.91553
_cell_length_b 8.02279
_cell_length_c 10.07634
_cell_angle_alpha 107.70745
_cell_angle_beta 100.48185
_cell_angle_gamma 92.21946
_cell_volume 295.00602
_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
K1 K 0.20094 0.93125 0.03894 1.00000
K2 K 0.47108 0.76083 0.38455 1.00000
K3 K 0.81034 0.38812 0.86295 1.00000
C1 C 0.04199 0.17870 0.49987 1.00000
C2 C 0.11932 0.47583 0.53026 1.00000
C3 C 0.82402 0.29109 0.31280 1.00000
C4 C 0.16711 0.06853 0.68216 1.00000
C5 C 0.43868 0.67490 0.73531 1.00000
C6 C 0.52334 0.38597 0.13898 1.00000
N1 N 0.25514 0.09131 0.80578 1.00000
N2 N 0.60479 0.71806 0.85355 1.00000
N3 N 0.40665 0.49434 0.09048 1.00000
N4 N 0.15724 0.34247 0.58668 1.00000
N5 N 0.93995 0.45542 0.39715 1.00000
N6 N 0.89675 0.14600 0.35707 1.00000
N7 N 0.05951 0.03607 0.54530 1.00000
N8 N 0.26341 0.64188 0.60679 1.00000
N9 N 0.62956 0.25509 0.18031 1.00000
O1 O 0.80300 0.98155 0.26857 1.00000
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