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K(NO3)4

Alexandria ALEX

Alex-ID: agm003589360 · Space group: Im-3 (#204)

Basic Information

Formula
K(NO3)4
Alex-ID
agm003589360
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
257.38
ų
Cell a
6.9407
Å
Cell b
6.9407
Å
Cell c
6.9407
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(NO3)4
K
1.00 · 5.9%
N
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
1.4701
eV/atom
Formation energy
0.5199
eV/atom
Corrected total energy
-83.5720
eV
Raw total energy
-75.1445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2009
Total magnetisation
7.0702
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

KNO3 KO12 NO2

Computed at

2022-04-04 01:55:02.129600

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: agm003589360).

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 agm003589360
data_agm003589360
_cell_length_a     6.94066
_cell_length_b     6.94066
_cell_length_c     6.94066
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       257.38375
_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 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  O1 O 0.86754 0.42247 0.29001 1.00000
  O2 O 0.42246 0.55492 0.13246 1.00000
  O3 O 0.70999 0.13246 0.57753 1.00000
  O4 O 0.42247 0.29001 0.86754 1.00000
  O5 O 0.29001 0.86754 0.42247 1.00000
  O6 O 0.57754 0.44508 0.86754 1.00000
  O7 O 0.55492 0.13246 0.42246 1.00000
  O8 O 0.44508 0.86754 0.57754 1.00000
  O9 O 0.57753 0.70999 0.13246 1.00000
  O10 O 0.86754 0.57753 0.44508 1.00000
  O11 O 0.13246 0.42247 0.55492 1.00000
  O12 O 0.13246 0.57754 0.70999 1.00000
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