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Pr4Fe

Alexandria ALEX

Alex-ID: agm005250090 · Space group: Fd-3m (#227)

Basic Information

Formula
Pr4Fe
Alex-ID
agm005250090
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
332.10
ų
Cell a
7.7731
Å
Cell b
7.7731
Å
Cell c
7.7731
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Fe
Pr
8.00 · 80.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4345
eV/atom
Formation energy
0.4345
eV/atom
Corrected total energy
-50.8523
eV
Raw total energy
-50.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7780
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Fe Pr

Computed at

2023-04-21 05:12:32.509282

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: agm005250090).

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 agm005250090
data_agm005250090
_cell_length_a     7.77311
_cell_length_b     7.77311
_cell_length_c     7.77311
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       332.09988
_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 0.86569 0.86569 0.86569 1.00000
  Pr2 Pr 0.86569 0.40292 0.86569 1.00000
  Pr3 Pr 0.86569 0.86569 0.40292 1.00000
  Pr4 Pr 0.38431 0.84708 0.38431 1.00000
  Pr5 Pr 0.38431 0.38431 0.38431 1.00000
  Pr6 Pr 0.40292 0.86569 0.86569 1.00000
  Pr7 Pr 0.38431 0.38431 0.84708 1.00000
  Pr8 Pr 0.84708 0.38431 0.38431 1.00000
  Fe1 Fe 0.25000 0.25000 0.25000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
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