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K5NO4

Alexandria ALEX

Alex-ID: agm005506973 · Space group: P1 (#1)

Basic Information

Formula
K5NO4
Alex-ID
agm005506973
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.83
ų
Cell a
4.0230
Å
Cell b
6.6811
Å
Cell c
11.1396
Å
α angle
80.69
°
β angle
84.98
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5NO4
K
5.00 · 50.0%
N
1.00 · 10.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-1.1779
eV/atom
Corrected total energy
-45.0756
eV
Raw total energy
-42.2664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
1.1561
Total magnetisation
1.0084
μB

Additional Information

Prototype ID

AB4C5_348_spg1

Decomposition

K3NO3 K2O

Computed at

2023-03-20 14:33:01.051774

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: agm005506973).

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 agm005506973
data_agm005506973
_cell_length_a     4.02297
_cell_length_b     6.68113
_cell_length_c     11.13959
_cell_angle_alpha  80.68855
_cell_angle_beta   84.98055
_cell_angle_gamma  72.68285
_cell_volume       281.82556
_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 0.87177 0.41468 0.90825 1.00000
  K2 K 0.33068 0.83371 0.21830 1.00000
  K3 K 0.06709 0.24409 0.45921 1.00000
  K4 K 0.35469 0.60028 0.60370 1.00000
  K5 K 0.58499 0.07289 0.73574 1.00000
  N1 N 0.80971 0.88160 0.41374 1.00000
  O1 O 0.83930 0.68572 0.38769 1.00000
  O2 O 0.69478 0.04404 0.32312 1.00000
  O3 O 0.69313 0.92089 0.52672 1.00000
  O4 O 0.96526 0.33270 0.69616 1.00000
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