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Pr2Nb3FeN6

Alexandria ALEX

Alex-ID: agm045117591 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nb3FeN6
Alex-ID
agm045117591
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.94
ų
Cell a
5.6401
Å
Cell b
5.6401
Å
Cell c
5.8952
Å
α angle
81.28
°
β angle
81.28
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nb3FeN6
Pr
2.00 · 16.7%
Nb
3.00 · 25.0%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
-1.0220
eV/atom
Corrected total energy
-108.2192
eV
Raw total energy
-108.2192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.2996
Total magnetisation
3.9786
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nb5N6 Pr3(NbN3)2 Fe

Computed at

2024-10-22 14:08:03.363972

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: agm045117591).

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 agm045117591
data_agm045117591
_cell_length_a     5.64009
_cell_length_b     5.64009
_cell_length_c     5.89517
_cell_angle_alpha  81.27657
_cell_angle_beta   81.27657
_cell_angle_gamma  120.44993
_cell_volume       153.93923
_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 0.66792 0.33208 0.50000 1.00000
  Pr2 Pr 0.33208 0.66792 0.50000 1.00000
  Nb1 Nb 0.84893 0.15107 0.00000 1.00000
  Nb2 Nb 0.15107 0.84893 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58255 0.90403 0.79153 1.00000
  N2 N 0.77099 0.77099 0.22329 1.00000
  N3 N 0.41745 0.09597 0.20847 1.00000
  N4 N 0.90403 0.58255 0.79153 1.00000
  N5 N 0.22901 0.22901 0.77671 1.00000
  N6 N 0.09597 0.41745 0.20847 1.00000
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