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PrAl5Fe2

Alexandria ALEX

Alex-ID: agm002249152 · Space group: Immm (#71)

Basic Information

Formula
PrAl5Fe2
Alex-ID
agm002249152
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.52
ų
Cell a
3.9717
Å
Cell b
6.3369
Å
Cell c
6.3369
Å
α angle
68.75
°
β angle
71.74
°
γ angle
71.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl5Fe2
Pr
1.00 · 12.5%
Fe
2.00 · 25.0%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.3243
eV/atom
Corrected total energy
-43.0311
eV
Raw total energy
-43.0311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.9861
Total magnetisation
1.6632
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Pr(Al2Fe)4 PrAl2

Computed at

2018-09-16 16:52:39

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: agm002249152).

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 agm002249152
data_agm002249152
_cell_length_a     3.97169
_cell_length_b     6.33689
_cell_length_c     6.33689
_cell_angle_alpha  68.75339
_cell_angle_beta   71.73705
_cell_angle_gamma  71.73705
_cell_volume       137.51567
_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
  Fe1 Fe 0.76084 0.73916 0.73916 1.00000
  Fe2 Fe 0.23916 0.26084 0.26084 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66336 0.52410 0.14918 1.00000
  Al3 Al 0.33664 0.47590 0.85082 1.00000
  Al4 Al 0.33664 0.85082 0.47590 1.00000
  Al5 Al 0.66336 0.14918 0.52410 1.00000
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