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HEAS Data Platform · Materials Science Database

K3C6N9O

Alexandria ALEX

Alex-ID: agm005290549 · Space group: P1 (#1)

Basic Information

Formula
K3C6N9O
Alex-ID
agm005290549
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.01
ų
Cell a
3.9155
Å
Cell b
8.0228
Å
Cell c
10.0763
Å
α angle
107.71
°
β angle
100.48
°
γ angle
92.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3C6N9O
K
3.00 · 15.8%
C
6.00 · 31.6%
N
9.00 · 47.4%
O
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.4246
eV/atom
Corrected total energy
-143.2477
eV
Raw total energy
-142.5454
eV

Electronic Structure

Indirect band gap
2.8033
eV
Direct band gap
2.8968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D9_10_spg1

Decomposition

KCNO KC2N3 KN6 C

Computed at

2023-05-07 22:22:24.506083

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290549).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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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