Navigation

HEAS Data Platform · Materials Science Database

Pr2Np5Fe2

Alexandria ALEX

Alex-ID: agm009929843 · Space group: Cm (#8)

Basic Information

Formula
Pr2Np5Fe2
Alex-ID
agm009929843
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
398.92
ų
Cell a
9.0441
Å
Cell b
9.0441
Å
Cell c
6.4499
Å
α angle
90.60
°
β angle
90.60
°
γ angle
130.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Np5Fe2
Pr
4.00 · 22.2%
Np
10.00 · 55.6%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3681
eV/atom
Formation energy
0.3501
eV/atom
Corrected total energy
-176.0918
eV
Raw total energy
-176.0918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
44.7428
Total magnetisation
12.1835
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

NpFe Pr Np

Computed at

2024-03-05 07:05:28.226481

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: agm009929843).

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 agm009929843
data_agm009929843
_cell_length_a     9.04408
_cell_length_b     9.04408
_cell_length_c     6.44994
_cell_angle_alpha  90.59907
_cell_angle_beta   90.59907
_cell_angle_gamma  130.85433
_cell_volume       398.91820
_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 0.30889 0.88830 0.89717 1.00000
  Pr2 Pr 0.60901 0.19851 0.39381 1.00000
  Pr3 Pr 0.88830 0.30889 0.89717 1.00000
  Pr4 Pr 0.19851 0.60901 0.39381 1.00000
  Np1 Np 0.02504 0.02504 0.07350 1.00000
  Np2 Np 0.44601 0.44601 0.59461 1.00000
  Np3 Np 0.50286 0.32703 0.90539 1.00000
  Np4 Np 0.81159 0.58283 0.11948 1.00000
  Np5 Np 0.16790 0.99063 0.38307 1.00000
  Np6 Np 0.95338 0.70561 0.60943 1.00000
  Np7 Np 0.58283 0.81159 0.11948 1.00000
  Np8 Np 0.32703 0.50286 0.90539 1.00000
  Np9 Np 0.70561 0.95338 0.60943 1.00000
  Np10 Np 0.99063 0.16790 0.38307 1.00000
  Fe1 Fe 0.09222 0.09222 0.74898 1.00000
  Fe2 Fe 0.74383 0.74383 0.39135 1.00000
  Fe3 Fe 0.40790 0.40790 0.24969 1.00000
  Fe4 Fe 0.74101 0.74101 0.82552 1.00000
Get direct link