Navigation

HEAS Data Platform · Materials Science Database

PrNp5N6

Alexandria ALEX

Alex-ID: agm025110795 · Space group: C2/m (#12)

Basic Information

Formula
PrNp5N6
Alex-ID
agm025110795
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.17
ų
Cell a
7.8101
Å
Cell b
7.8101
Å
Cell c
6.9946
Å
α angle
76.19
°
β angle
103.81
°
γ angle
154.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNp5N6
Pr
1.00 · 8.3%
Np
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-1.2722
eV/atom
Corrected total energy
-132.4690
eV
Raw total energy
-132.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
28.9411
Total magnetisation
-2.1354
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PrNpN2 NpN

Computed at

2025-02-05 19:08:30

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: agm025110795).

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 agm025110795
data_agm025110795
_cell_length_a     7.81006
_cell_length_b     7.81006
_cell_length_c     6.99462
_cell_angle_alpha  76.18534
_cell_angle_beta   103.81466
_cell_angle_gamma  154.48767
_cell_volume       178.16850
_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 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16559 0.83441 0.33310 1.00000
  Np3 Np 0.83441 0.16559 0.66690 1.00000
  Np4 Np 0.17002 0.82998 0.83786 1.00000
  Np5 Np 0.82998 0.17002 0.16214 1.00000
  N1 N 0.67488 0.32512 0.58697 1.00000
  N2 N 0.33571 0.66429 0.91534 1.00000
  N3 N 0.32512 0.67488 0.41303 1.00000
  N4 N 0.99878 0.00122 0.22232 1.00000
  N5 N 0.00122 0.99878 0.77768 1.00000
  N6 N 0.66429 0.33571 0.08466 1.00000
Get direct link