Navigation

HEAS Data Platform · Materials Science Database

PrN4

Alexandria ALEX

Alex-ID: agm005544597 · Space group: C2/m (#12)

Basic Information

Formula
PrN4
Alex-ID
agm005544597
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.39
ų
Cell a
4.0790
Å
Cell b
7.5487
Å
Cell c
10.5189
Å
α angle
132.12
°
β angle
92.79
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrN4
Pr
2.00 · 20.0%
N
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6454
eV/atom
Corrected total energy
-79.6413
eV
Raw total energy
-79.6413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
3.7286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_722_spg12

Decomposition

PrN4

Computed at

2023-05-29 21:09:35.067550

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: agm005544597).

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 agm005544597
data_agm005544597
_cell_length_a     4.07899
_cell_length_b     7.54865
_cell_length_c     10.51888
_cell_angle_alpha  132.12116
_cell_angle_beta   92.78743
_cell_angle_gamma  120.46857
_cell_volume       164.38654
_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 0.04828 0.09922 0.79513 1.00000
  Pr2 Pr 0.15158 0.10078 0.20484 1.00000
  N1 N 0.05831 0.68457 0.54666 1.00000
  N2 N 0.13855 0.10312 0.44975 1.00000
  N3 N 0.89157 0.51790 0.96540 1.00000
  N4 N 0.06832 0.10317 0.55341 1.00000
  N5 N 0.73672 0.09564 0.01587 1.00000
  N6 N 0.31026 0.68376 0.03721 1.00000
  N7 N 0.45349 0.09485 0.97938 1.00000
  N8 N 0.14291 0.51703 0.45236 1.00000
Get direct link