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Pr(Nd2Fe)4

Alexandria ALEX

Alex-ID: agm097900802 · Space group: Pm (#6)

Basic Information

Formula
Pr(Nd2Fe)4
Alex-ID
agm097900802
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
359.88
ų
Cell a
3.9294
Å
Cell b
9.9869
Å
Cell c
10.9845
Å
α angle
56.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd2Fe)4
Pr
1.00 · 7.7%
Nd
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-75.1581
eV
Raw total energy
-75.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
16.6975
Total magnetisation
5.0591
μB

Additional Information

Prototype ID

AB4C8_1608_spg8

Decomposition

PrNd2 Nd Fe

Computed at

2025-06-15 06:24:03

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: agm097900802).

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 agm097900802
data_agm097900802
_cell_length_a     3.92944
_cell_length_b     9.98686
_cell_length_c     10.98451
_cell_angle_alpha  56.60204
_cell_angle_beta   90.00057
_cell_angle_gamma  89.99504
_cell_volume       359.87992
_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 0.61529 0.96891 0.98417 1.00000
  Nd1 Nd 0.61538 0.99301 0.31144 1.00000
  Nd2 Nd 0.11514 0.63994 0.98721 1.00000
  Nd3 Nd 0.11526 0.68165 0.62556 1.00000
  Nd4 Nd 0.11528 0.29508 0.65972 1.00000
  Nd5 Nd 0.11535 0.68115 0.30893 1.00000
  Nd6 Nd 0.61532 0.36557 0.32266 1.00000
  Nd7 Nd 0.61532 0.36573 0.92685 1.00000
  Nd8 Nd 0.61516 0.96980 0.66108 1.00000
  Fe1 Fe 0.11564 0.11801 0.06466 1.00000
  Fe2 Fe 0.11565 0.25930 0.17823 1.00000
  Fe3 Fe 0.61559 0.54426 0.53593 1.00000
  Fe4 Fe 0.11563 0.11760 0.43355 1.00000
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