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KP4N3O16

Alexandria ALEX

Alex-ID: agm005281319 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
KP4N3O16
Alex-ID
agm005281319
Elements
4
Sites
24
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
517.80
ų
Cell a
8.0814
Å
Cell b
8.0814
Å
Cell c
7.9284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KP4N3O16
K
1.00 · 4.2%
P
4.00 · 16.7%
N
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
1.1601
eV/atom
Formation energy
-0.7491
eV/atom
Corrected total energy
-143.9090
eV
Raw total energy
-132.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1060
Total magnetisation
19.6961
μB

Additional Information

Prototype ID

AB3C4D16_35_spg81

Decomposition

K3P5O14 N2O P2O5 NO2

Computed at

2023-05-10 00:42:38.416061

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: agm005281319).

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 agm005281319
data_agm005281319
_cell_length_a     8.08143
_cell_length_b     8.08143
_cell_length_c     7.92842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.80111
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.81474 1.00000
  P4 P 0.00000 0.50000 0.18526 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.31512 1.00000
  N3 N 0.00000 0.50000 0.68488 1.00000
  O1 O 0.35513 0.43580 0.89226 1.00000
  O2 O 0.87869 0.07972 0.37398 1.00000
  O3 O 0.34048 0.00658 0.91934 1.00000
  O4 O 0.84449 0.52776 0.29501 1.00000
  O5 O 0.12131 0.92028 0.37398 1.00000
  O6 O 0.64487 0.56420 0.89226 1.00000
  O7 O 0.65952 0.99342 0.91934 1.00000
  O8 O 0.15551 0.47224 0.29501 1.00000
  O9 O 0.43580 0.64487 0.10774 1.00000
  O10 O 0.07972 0.12131 0.62602 1.00000
  O11 O 0.99342 0.34048 0.08066 1.00000
  O12 O 0.47224 0.84449 0.70499 1.00000
  O13 O 0.92028 0.87869 0.62602 1.00000
  O14 O 0.56420 0.35513 0.10774 1.00000
  O15 O 0.00658 0.65952 0.08066 1.00000
  O16 O 0.52776 0.15551 0.70499 1.00000
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