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PmPrFeN3

Alexandria ALEX

Alex-ID: agm024447374 · Space group: C2/m (#12)

Basic Information

Formula
PmPrFeN3
Alex-ID
agm024447374
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.23
ų
Cell a
6.7850
Å
Cell b
6.7850
Å
Cell c
7.1244
Å
α angle
74.79
°
β angle
74.79
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrFeN3
Pm
2.00 · 16.7%
Pr
2.00 · 16.7%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1589
eV/atom
Corrected total energy
-97.6162
eV
Raw total energy
-97.6162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
6.0322
Total magnetisation
5.9237
μB

Additional Information

Prototype ID

ABCD3_22_spg2

Decomposition

PmPrFeN3

Computed at

2024-11-10 12:11:47.674478

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: agm024447374).

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 agm024447374
data_agm024447374
_cell_length_a     6.78497
_cell_length_b     6.78497
_cell_length_c     7.12440
_cell_angle_alpha  74.78718
_cell_angle_beta   74.78718
_cell_angle_gamma  32.65483
_cell_volume       170.22527
_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
  Pm1 Pm 0.35318 0.35318 0.57268 1.00000
  Pm2 Pm 0.64682 0.64682 0.42732 1.00000
  Pr1 Pr 0.64569 0.64569 0.92646 1.00000
  Pr2 Pr 0.35431 0.35431 0.07354 1.00000
  Fe1 Fe 0.99992 0.99992 0.25657 1.00000
  Fe2 Fe 0.00008 0.00008 0.74343 1.00000
  N1 N 0.84264 0.84264 0.33266 1.00000
  N2 N 0.84336 0.84336 0.82450 1.00000
  N3 N 0.49987 0.49987 0.25619 1.00000
  N4 N 0.15664 0.15664 0.17550 1.00000
  N5 N 0.50013 0.50013 0.74381 1.00000
  N6 N 0.15736 0.15736 0.66734 1.00000
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