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KNO3

Alexandria ALEX

Alex-ID: agm005233260 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KNO3
Alex-ID
agm005233260
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
321.55
ų
Cell a
5.9004
Å
Cell b
7.4029
Å
Cell c
7.3615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNO3
K
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-1.4804
eV/atom
Corrected total energy
-125.3261
eV
Raw total energy
-116.8986
eV

Electronic Structure

Indirect band gap
3.1496
eV
Direct band gap
3.1496
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1_spg62

Decomposition

KNO3

Computed at

2024-10-06 11:01:33

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: agm005233260).

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 agm005233260
data_agm005233260
_cell_length_a     5.90043
_cell_length_b     7.40291
_cell_length_c     7.36151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.55324
_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 0.13544 0.38848 1.00000
  K2 K 0.75000 0.36456 0.88848 1.00000
  K3 K 0.25000 0.63544 0.11152 1.00000
  K4 K 0.75000 0.86456 0.61152 1.00000
  N1 N 0.75000 0.85411 0.15598 1.00000
  N2 N 0.25000 0.64589 0.65598 1.00000
  N3 N 0.25000 0.14589 0.84402 1.00000
  N4 N 0.75000 0.35411 0.34402 1.00000
  O1 O 0.25000 0.74188 0.51400 1.00000
  O2 O 0.56381 0.40102 0.27111 1.00000
  O3 O 0.43619 0.59898 0.72889 1.00000
  O4 O 0.93619 0.40102 0.27111 1.00000
  O5 O 0.43619 0.09898 0.77111 1.00000
  O6 O 0.06381 0.09898 0.77111 1.00000
  O7 O 0.06381 0.59898 0.72889 1.00000
  O8 O 0.56381 0.90102 0.22889 1.00000
  O9 O 0.25000 0.24188 0.98600 1.00000
  O10 O 0.75000 0.25812 0.48600 1.00000
  O11 O 0.75000 0.75812 0.01400 1.00000
  O12 O 0.93619 0.90102 0.22889 1.00000
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