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K2NClO3

Alexandria ALEX

Alex-ID: agm005290149 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K2NClO3
Alex-ID
agm005290149
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
462.32
ų
Cell a
5.7868
Å
Cell b
7.7807
Å
Cell c
10.2681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NClO3
K
8.00 · 28.6%
N
4.00 · 14.3%
Cl
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.8506
eV/atom
Formation energy
-0.8648
eV/atom
Corrected total energy
-129.3552
eV
Raw total energy
-120.9278
eV

Electronic Structure

Indirect band gap
4.1139
eV
Direct band gap
4.1139
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_35_spg62

Decomposition

KNO3 KCl

Computed at

2023-05-11 19:57:32.462335

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: agm005290149).

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 agm005290149
data_agm005290149
_cell_length_a     5.78678
_cell_length_b     7.78072
_cell_length_c     10.26808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.32320
_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 0.25000 0.48024 0.80616 1.00000
  K2 K 0.25000 0.98024 0.69384 1.00000
  K3 K 0.75000 0.83612 0.90499 1.00000
  K4 K 0.25000 0.66388 0.40499 1.00000
  K5 K 0.75000 0.51976 0.19384 1.00000
  K6 K 0.75000 0.01976 0.30616 1.00000
  K7 K 0.25000 0.16388 0.09501 1.00000
  K8 K 0.75000 0.33612 0.59501 1.00000
  N1 N 0.75000 0.95800 0.59545 1.00000
  N2 N 0.25000 0.54200 0.09545 1.00000
  N3 N 0.25000 0.04200 0.40455 1.00000
  N4 N 0.75000 0.45800 0.90455 1.00000
  Cl1 Cl 0.25000 0.72552 0.07727 1.00000
  Cl2 Cl 0.25000 0.22552 0.42273 1.00000
  Cl3 Cl 0.75000 0.77448 0.57727 1.00000
  Cl4 Cl 0.75000 0.27448 0.92273 1.00000
  O1 O 0.75000 0.21051 0.06498 1.00000
  O2 O 0.04088 0.31905 0.36371 1.00000
  O3 O 0.45912 0.81905 0.13629 1.00000
  O4 O 0.25000 0.78949 0.93502 1.00000
  O5 O 0.95912 0.68095 0.63629 1.00000
  O6 O 0.25000 0.28949 0.56498 1.00000
  O7 O 0.95912 0.18095 0.86371 1.00000
  O8 O 0.54088 0.68095 0.63629 1.00000
  O9 O 0.75000 0.71051 0.43502 1.00000
  O10 O 0.04088 0.81905 0.13629 1.00000
  O11 O 0.54088 0.18095 0.86371 1.00000
  O12 O 0.45912 0.31905 0.36371 1.00000
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