Navigation

HEAS Data Platform · Materials Science Database

PaFeN2

Alexandria ALEX

Alex-ID: agm005779469 · Space group: P2_1/c (#14)

Basic Information

Formula
PaFeN2
Alex-ID
agm005779469
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
226.36
ų
Cell a
6.0530
Å
Cell b
6.4234
Å
Cell c
6.4607
Å
α angle
115.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeN2
Pa
4.00 · 25.0%
Fe
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
-1.1441
eV/atom
Corrected total energy
-153.7714
eV
Raw total energy
-153.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.8563
Total magnetisation
11.8077
μB

Additional Information

Prototype ID

ABC2_532_spg14

Decomposition

Fe3N Pa7FeN12

Computed at

2023-07-13 02:53:32.239013

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: agm005779469).

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 agm005779469
data_agm005779469
_cell_length_a     6.05300
_cell_length_b     6.42336
_cell_length_c     6.46069
_cell_angle_alpha  115.69277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.36040
_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
  Pa1 Pa 0.14383 0.26359 0.04242 1.00000
  Pa2 Pa 0.35617 0.76359 0.54242 1.00000
  Pa3 Pa 0.85617 0.73641 0.95758 1.00000
  Pa4 Pa 0.64383 0.23641 0.45758 1.00000
  Fe1 Fe 0.65534 0.23076 0.91471 1.00000
  Fe2 Fe 0.15534 0.26924 0.58529 1.00000
  Fe3 Fe 0.34466 0.76924 0.08529 1.00000
  Fe4 Fe 0.84466 0.73076 0.41471 1.00000
  N1 N 0.40024 0.17732 0.72659 1.00000
  N2 N 0.18539 0.86388 0.88481 1.00000
  N3 N 0.90024 0.32268 0.77341 1.00000
  N4 N 0.59976 0.82268 0.27341 1.00000
  N5 N 0.81461 0.13612 0.11519 1.00000
  N6 N 0.68539 0.63612 0.61519 1.00000
  N7 N 0.31461 0.36388 0.38481 1.00000
  N8 N 0.09976 0.67732 0.22659 1.00000
Get direct link