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Pr2Nb(SeN)2

Alexandria ALEX

Alex-ID: agm024375275 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nb(SeN)2
Alex-ID
agm024375275
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.28
ų
Cell a
8.2844
Å
Cell b
8.2844
Å
Cell c
8.2844
Å
α angle
150.77
°
β angle
150.77
°
γ angle
41.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nb(SeN)2
Pr
2.00 · 28.6%
Nb
1.00 · 14.3%
Se
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.5922
eV/atom
Corrected total energy
-53.6689
eV
Raw total energy
-53.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6083
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr3Se3N Pr(NbN2)2 Nb5N6 Pr2Se3

Computed at

2025-04-18 19:39:11

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: agm024375275).

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 agm024375275
data_agm024375275
_cell_length_a     8.28440
_cell_length_b     8.28440
_cell_length_c     8.28440
_cell_angle_alpha  150.76821
_cell_angle_beta   150.76821
_cell_angle_gamma  41.81492
_cell_volume       135.27851
_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 0.38691 0.38691 0.00000 1.00000
  Pr2 Pr 0.61309 0.61309 1.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17747 0.17747 1.00000 1.00000
  Se2 Se 0.82253 0.82253 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
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