Navigation

HEAS Data Platform · Materials Science Database

KPa2PN5

Alexandria ALEX

Alex-ID: agm005146963 · Space group: I4/mcm (#140)

Basic Information

Formula
KPa2PN5
Alex-ID
agm005146963
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
240.02
ų
Cell a
6.7218
Å
Cell b
6.7218
Å
Cell c
7.1282
Å
α angle
118.13
°
β angle
118.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2PN5
K
2.00 · 11.1%
Pa
4.00 · 22.2%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-1.2521
eV/atom
Corrected total energy
-153.0817
eV
Raw total energy
-153.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.0359
Total magnetisation
1.9790
μB

Additional Information

Prototype ID

ABC2D5_273_spg140

Decomposition

K5P4 KPaN2 K3P6N11 Pa7N12

Computed at

2023-01-16 21:01:36.928993

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: agm005146963).

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 agm005146963
data_agm005146963
_cell_length_a     6.72177
_cell_length_b     6.72177
_cell_length_c     7.12819
_cell_angle_alpha  118.13118
_cell_angle_beta   118.13118
_cell_angle_gamma  90.00000
_cell_volume       240.01921
_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 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.19230 0.30770 0.00000 1.00000
  Pa2 Pa 0.69230 0.19230 0.00000 1.00000
  Pa3 Pa 0.30770 0.80770 1.00000 1.00000
  Pa4 Pa 0.80770 0.69230 0.00000 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  N1 N 0.01399 0.51399 0.28776 1.00000
  N2 N 0.72622 0.22622 0.71224 1.00000
  N3 N 0.98601 0.48601 0.71224 1.00000
  N4 N 0.22622 0.98601 0.71224 1.00000
  N5 N 0.48601 0.72622 0.71224 1.00000
  N6 N 0.77378 0.01399 0.28776 1.00000
  N7 N 0.51399 0.27378 0.28776 1.00000
  N8 N 0.27378 0.77378 0.28776 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
Get direct link