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KC4N3

Alexandria ALEX

Alex-ID: agm005231785 · Space group: P-1 (#2)

Basic Information

Formula
KC4N3
Alex-ID
agm005231785
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.82
ų
Cell a
3.9893
Å
Cell b
8.7726
Å
Cell c
9.3756
Å
α angle
104.56
°
β angle
97.49
°
γ angle
89.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KC4N3
K
2.00 · 12.5%
C
8.00 · 50.0%
N
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2570
eV/atom
Formation energy
-0.0421
eV/atom
Corrected total energy
-124.3836
eV
Raw total energy
-124.3836
eV

Electronic Structure

Indirect band gap
3.5934
eV
Direct band gap
3.6328
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_259_spg2

Decomposition

KC2N3 C

Computed at

2023-05-07 02:35:38.469041

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: agm005231785).

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 agm005231785
data_agm005231785
_cell_length_a     3.98927
_cell_length_b     8.77259
_cell_length_c     9.37560
_cell_angle_alpha  104.55914
_cell_angle_beta   97.48801
_cell_angle_gamma  89.07325
_cell_volume       314.81914
_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 0.19132 0.83305 0.80273 1.00000
  K2 K 0.80868 0.16695 0.19727 1.00000
  C1 C 0.47239 0.25231 0.56626 1.00000
  C2 C 0.52761 0.74769 0.43374 1.00000
  C3 C 0.40141 0.69733 0.28216 1.00000
  C4 C 0.33643 0.53609 0.21833 1.00000
  C5 C 0.65977 0.19157 0.80210 1.00000
  C6 C 0.59859 0.30267 0.71784 1.00000
  C7 C 0.34023 0.80843 0.19790 1.00000
  C8 C 0.66357 0.46391 0.78167 1.00000
  N1 N 0.36688 0.21154 0.43936 1.00000
  N2 N 0.28530 0.40026 0.16935 1.00000
  N3 N 0.63312 0.78846 0.56064 1.00000
  N4 N 0.29058 0.90430 0.12993 1.00000
  N5 N 0.71470 0.59974 0.83065 1.00000
  N6 N 0.70942 0.09570 0.87007 1.00000
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