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KPa2FeN5

Alexandria ALEX

Alex-ID: agm005177230 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KPa2FeN5
Alex-ID
agm005177230
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
246.77
ų
Cell a
6.6721
Å
Cell b
6.6721
Å
Cell c
7.2791
Å
α angle
117.28
°
β angle
117.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2FeN5
K
2.00 · 11.1%
Pa
4.00 · 22.2%
Fe
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
-1.0752
eV/atom
Corrected total energy
-156.0034
eV
Raw total energy
-156.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
6.7854
Total magnetisation
3.7596
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

KPaN2 Pa7FeN12 KN3 K(FeN)2

Computed at

2023-01-16 18:56:39.040443

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: agm005177230).

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 agm005177230
data_agm005177230
_cell_length_a     6.67207
_cell_length_b     6.67207
_cell_length_c     7.27913
_cell_angle_alpha  117.27755
_cell_angle_beta   117.27755
_cell_angle_gamma  90.00000
_cell_volume       246.76533
_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 0.18557 0.31443 0.00000 1.00000
  Pa2 Pa 0.68557 0.18557 1.00000 1.00000
  Pa3 Pa 0.31443 0.81443 0.00000 1.00000
  Pa4 Pa 0.81443 0.68557 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99849 0.49849 0.26104 1.00000
  N2 N 0.73745 0.23745 0.73896 1.00000
  N3 N 0.00151 0.50151 0.73896 1.00000
  N4 N 0.23745 0.00151 0.73896 1.00000
  N5 N 0.50151 0.73745 0.73896 1.00000
  N6 N 0.76255 0.99849 0.26104 1.00000
  N7 N 0.49849 0.26255 0.26104 1.00000
  N8 N 0.26255 0.76255 0.26104 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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