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Pr5NbN6

Alexandria ALEX

Alex-ID: agm003678044 · Space group: C2/m (#12)

Basic Information

Formula
Pr5NbN6
Alex-ID
agm003678044
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.85
ų
Cell a
6.1739
Å
Cell b
6.2071
Å
Cell c
6.1996
Å
α angle
59.96
°
β angle
80.37
°
γ angle
70.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5NbN6
Pr
5.00 · 41.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-1.3978
eV/atom
Corrected total energy
-98.4782
eV
Raw total energy
-98.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
2.5560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

PrNbN2 PrN

Computed at

2022-04-10 00:20:02.424271

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: agm003678044).

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 agm003678044
data_agm003678044
_cell_length_a     6.17386
_cell_length_b     6.20707
_cell_length_c     6.19958
_cell_angle_alpha  59.96000
_cell_angle_beta   80.37414
_cell_angle_gamma  70.48681
_cell_volume       193.85296
_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 0.50000 0.16392 0.67216 1.00000
  Pr2 Pr 1.00000 0.33293 0.33414 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.66707 0.66586 1.00000
  Pr5 Pr 0.50000 0.83608 0.32784 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.77616 0.07523 0.29640 1.00000
  N2 N 0.22384 0.62838 0.29640 1.00000
  N3 N 0.23448 0.22398 1.00000 1.00000
  N4 N 0.76552 0.77602 0.00000 1.00000
  N5 N 0.77616 0.37162 0.70360 1.00000
  N6 N 0.22384 0.92477 0.70360 1.00000
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