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KH4C3N3O4

Alexandria ALEX

Alex-ID: agm006277757 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KH4C3N3O4
Alex-ID
agm006277757
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.64
ų
Cell a
4.1573
Å
Cell b
9.4353
Å
Cell c
10.5262
Å
α angle
87.58
°
β angle
78.48
°
γ angle
77.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH4C3N3O4
K
2.00 · 6.7%
H
8.00 · 26.7%
C
6.00 · 20.0%
N
6.00 · 20.0%
O
8.00 · 26.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1658
eV/atom
Corrected total energy
-205.8190
eV
Raw total energy
-200.2007
eV

Electronic Structure

Indirect band gap
4.6200
eV
Direct band gap
4.6631
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB3C3D4E4_1_spg2

Decomposition

KH4C3N3O4

Computed at

2024-01-29 01:35:27.527599

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: agm006277757).

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 agm006277757
data_agm006277757
_cell_length_a     4.15728
_cell_length_b     9.43533
_cell_length_c     10.52619
_cell_angle_alpha  87.58066
_cell_angle_beta   78.47853
_cell_angle_gamma  77.27749
_cell_volume       394.64001
_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 0.21223 0.40821 0.16822 1.00000
  K2 K 0.78777 0.59179 0.83178 1.00000
  H1 H 0.53221 0.87472 0.02634 1.00000
  H2 H 0.46779 0.12528 0.97366 1.00000
  H3 H 0.43521 0.65827 0.58952 1.00000
  H4 H 0.56479 0.34173 0.41048 1.00000
  H5 H 0.41356 0.49503 0.64226 1.00000
  H6 H 0.58644 0.50497 0.35774 1.00000
  H7 H 0.48561 0.04945 0.38512 1.00000
  H8 H 0.51439 0.95055 0.61488 1.00000
  C1 C 0.53707 0.82348 0.38043 1.00000
  C2 C 0.46293 0.17652 0.61957 1.00000
  C3 C 0.57933 0.72317 0.17710 1.00000
  C4 C 0.42067 0.27683 0.82290 1.00000
  C5 C 0.49853 0.98648 0.19576 1.00000
  C6 C 0.50147 0.01352 0.80424 1.00000
  N1 N 0.50710 0.96211 0.32414 1.00000
  N2 N 0.49290 0.03789 0.67586 1.00000
  N3 N 0.57508 0.70593 0.30540 1.00000
  N4 N 0.42492 0.29407 0.69460 1.00000
  N5 N 0.53223 0.86360 0.12502 1.00000
  N6 N 0.46777 0.13640 0.87498 1.00000
  O1 O 0.46356 0.11012 0.14573 1.00000
  O2 O 0.53644 0.88988 0.85427 1.00000
  O3 O 0.62480 0.61862 0.10030 1.00000
  O4 O 0.37520 0.38138 0.89970 1.00000
  O5 O 0.52789 0.81458 0.50058 1.00000
  O6 O 0.47211 0.18542 0.49942 1.00000
  O7 O 0.36600 0.59902 0.66562 1.00000
  O8 O 0.63400 0.40098 0.33438 1.00000
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