KCN3O2
Alexandria ALEXAlex-ID: agm005284445 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_89_spg14
K2CNO3 KN6 CO2 C
2023-05-11 06:03:54.034259
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284445).
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 agm005284445
data_agm005284445
_cell_length_a 7.96514
_cell_length_b 6.93293
_cell_length_c 8.63461
_cell_angle_alpha 71.35140
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 451.78457
_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 0.91026 0.14857 0.65462 1.00000
K2 K 0.58974 0.14857 0.15462 1.00000
K3 K 0.08974 0.85143 0.34538 1.00000
K4 K 0.41026 0.85143 0.84538 1.00000
C1 C 0.42651 0.57125 0.29592 1.00000
C2 C 0.92651 0.42875 0.20408 1.00000
C3 C 0.07349 0.57125 0.79592 1.00000
C4 C 0.57349 0.42875 0.70408 1.00000
N1 N 0.94406 0.25127 0.26298 1.00000
N2 N 0.29028 0.29758 0.45245 1.00000
N3 N 0.20972 0.29758 0.95245 1.00000
N4 N 0.05594 0.74873 0.73702 1.00000
N5 N 0.55594 0.25127 0.76298 1.00000
N6 N 0.07784 0.37092 0.85167 1.00000
N7 N 0.92216 0.62908 0.14833 1.00000
N8 N 0.44406 0.74873 0.23702 1.00000
N9 N 0.70972 0.70242 0.54755 1.00000
N10 N 0.42216 0.37092 0.35167 1.00000
N11 N 0.79028 0.70242 0.04755 1.00000
N12 N 0.57784 0.62908 0.64833 1.00000
O1 O 0.31111 0.41621 0.98878 1.00000
O2 O 0.18889 0.41621 0.48878 1.00000
O3 O 0.68889 0.58379 0.01122 1.00000
O4 O 0.72505 0.89237 0.49338 1.00000
O5 O 0.77495 0.89237 0.99338 1.00000
O6 O 0.81111 0.58379 0.51122 1.00000
O7 O 0.22505 0.10763 0.00662 1.00000
O8 O 0.27495 0.10763 0.50662 1.00000
