Navigation

HEAS Data Platform · Materials Science Database

PrNd2Fe3N8

Alexandria ALEX

Alex-ID: agm040340131 · Space group: Cm (#8)

Basic Information

Formula
PrNd2Fe3N8
Alex-ID
agm040340131
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
188.40
ų
Cell a
6.1423
Å
Cell b
6.5387
Å
Cell c
6.1239
Å
α angle
98.06
°
β angle
107.78
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2Fe3N8
Pr
1.00 · 7.1%
Nd
2.00 · 14.3%
Fe
3.00 · 21.4%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4156
eV/atom
Formation energy
-0.3942
eV/atom
Corrected total energy
-108.8556
eV
Raw total energy
-108.8556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
6.9308
Total magnetisation
5.8038
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

PrN4 Nd2FeN3 Pr2FeN3 FeN

Computed at

2024-10-24 16:57:04.548549

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: agm040340131).

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 agm040340131
data_agm040340131
_cell_length_a     6.14233
_cell_length_b     6.53868
_cell_length_c     6.12393
_cell_angle_alpha  98.06037
_cell_angle_beta   107.77698
_cell_angle_gamma  120.46007
_cell_volume       188.39680
_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 0.84081 0.99022 0.19841 1.00000
  Nd1 Nd 0.34860 0.28121 0.98467 1.00000
  Nd2 Nd 0.06412 0.61127 0.59908 1.00000
  Fe1 Fe 0.56608 0.61380 0.60019 1.00000
  Fe2 Fe 0.06497 0.61393 0.09975 1.00000
  Fe3 Fe 0.57050 0.11418 0.59499 1.00000
  N1 N 0.75717 0.62701 0.92210 1.00000
  N2 N 0.43934 0.64876 0.25901 1.00000
  N3 N 0.97680 0.82353 0.89655 1.00000
  N4 N 0.56319 0.33534 0.42323 1.00000
  N5 N 0.96163 0.33301 0.82526 1.00000
  N6 N 0.17413 0.88205 0.36999 1.00000
  N7 N 0.56073 0.87978 0.75828 1.00000
  N8 N 0.22552 0.46000 0.28737 1.00000
Get direct link