Navigation

HEAS Data Platform · Materials Science Database

PrMn4Nb3N8

Alexandria ALEX

Alex-ID: agm054886239 · Space group: R-3m (#166)

Basic Information

Formula
PrMn4Nb3N8
Alex-ID
agm054886239
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.61
ų
Cell a
6.2216
Å
Cell b
6.2216
Å
Cell c
6.2216
Å
α angle
62.19
°
β angle
62.19
°
γ angle
62.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn4Nb3N8
Pr
1.00 · 6.3%
Mn
4.00 · 25.0%
Nb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
-0.6603
eV/atom
Corrected total energy
-145.8560
eV
Raw total energy
-145.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
9.8736
Total magnetisation
14.4494
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Pr3(Mn3N4)2 Mn2N Nb5N6 MnN

Computed at

2024-10-15 06:44:02.889020

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: agm054886239).

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 agm054886239
data_agm054886239
_cell_length_a     6.22156
_cell_length_b     6.22156
_cell_length_c     6.22156
_cell_angle_alpha  62.18923
_cell_angle_beta   62.18923
_cell_angle_gamma  62.18923
_cell_volume       178.61464
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.72839 0.28071 0.72839 1.00000
  N2 N 0.72839 0.72839 0.28071 1.00000
  N3 N 0.74800 0.74800 0.74800 1.00000
  N4 N 0.28071 0.72839 0.72839 1.00000
  N5 N 0.71929 0.27161 0.27161 1.00000
  N6 N 0.25200 0.25200 0.25200 1.00000
  N7 N 0.27161 0.27161 0.71929 1.00000
  N8 N 0.27161 0.71929 0.27161 1.00000
Get direct link