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KNO3

Alexandria ALEX

Alex-ID: agm005267658 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KNO3
Alex-ID
agm005267658
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
329.94
ų
Cell a
5.3416
Å
Cell b
6.3860
Å
Cell c
9.6726
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
0.0223
eV/atom
Formation energy
-1.4783
eV/atom
Corrected total energy
-125.2825
eV
Raw total energy
-116.8550
eV

Electronic Structure

Indirect band gap
2.9268
eV
Direct band gap
2.9268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9685_spg62

Decomposition

KNO3

Computed at

2023-05-08 07:47:05.982083

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: agm005267658).

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 agm005267658
data_agm005267658
_cell_length_a     5.34156
_cell_length_b     6.38602
_cell_length_c     9.67256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.94370
_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 0.65357 0.29558 1.00000
  K2 K 0.25000 0.84643 0.79558 1.00000
  K3 K 0.75000 0.34643 0.70442 1.00000
  K4 K 0.75000 0.15357 0.20442 1.00000
  N1 N 0.25000 0.25370 0.50508 1.00000
  N2 N 0.25000 0.24630 0.00508 1.00000
  N3 N 0.75000 0.74630 0.49492 1.00000
  N4 N 0.75000 0.75370 0.99492 1.00000
  O1 O 0.25000 0.21595 0.63453 1.00000
  O2 O 0.25000 0.28405 0.13453 1.00000
  O3 O 0.75000 0.78405 0.36547 1.00000
  O4 O 0.75000 0.71595 0.86547 1.00000
  O5 O 0.54363 0.77495 0.05791 1.00000
  O6 O 0.95637 0.72505 0.55791 1.00000
  O7 O 0.04363 0.22505 0.94209 1.00000
  O8 O 0.45637 0.27495 0.44209 1.00000
  O9 O 0.45637 0.22505 0.94209 1.00000
  O10 O 0.04363 0.27495 0.44209 1.00000
  O11 O 0.95637 0.77495 0.05791 1.00000
  O12 O 0.54363 0.72505 0.55791 1.00000
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