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PrFeN3

Alexandria ALEX

Alex-ID: agm002223402 · Space group: C2/m (#12)

Basic Information

Formula
PrFeN3
Alex-ID
agm002223402
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.37
ų
Cell a
3.9938
Å
Cell b
5.6852
Å
Cell c
7.4765
Å
α angle
102.95
°
β angle
90.03
°
γ angle
110.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFeN3
Pr
2.00 · 20.0%
Fe
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.7173
eV/atom
Corrected total energy
-81.3811
eV
Raw total energy
-81.3811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
1.1461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_102_spg12

Decomposition

PrN4 Pr2FeN3 FeN

Computed at

2018-07-12 08:00:20

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: agm002223402).

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 agm002223402
data_agm002223402
_cell_length_a     3.99380
_cell_length_b     5.68523
_cell_length_c     7.47647
_cell_angle_alpha  102.95225
_cell_angle_beta   90.03114
_cell_angle_gamma  110.50644
_cell_volume       154.37310
_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
  Pr1 Pr 0.83365 0.66732 0.21120 1.00000
  Pr2 Pr 0.16635 0.33268 0.78880 1.00000
  Fe1 Fe 0.54057 0.08232 0.15594 1.00000
  Fe2 Fe 0.45943 0.91768 0.84406 1.00000
  N1 N 0.37127 0.74324 0.02500 1.00000
  N2 N 0.62873 0.25676 0.97500 1.00000
  N3 N 0.60688 0.21466 0.38670 1.00000
  N4 N 0.35119 0.70253 0.44969 1.00000
  N5 N 0.39312 0.78534 0.61330 1.00000
  N6 N 0.64881 0.29747 0.55031 1.00000
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