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Pr3Y5Fe

Alexandria ALEX

Alex-ID: agm072308697 · Space group: P1 (#1)

Basic Information

Formula
Pr3Y5Fe
Alex-ID
agm072308697
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.80
ų
Cell a
6.3765
Å
Cell b
6.4196
Å
Cell c
7.4228
Å
α angle
90.29
°
β angle
73.31
°
γ angle
80.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y5Fe
Pr
3.00 · 33.3%
Y
5.00 · 55.6%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0569
eV/atom
Corrected total energy
-54.6181
eV
Raw total energy
-54.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
13.9200
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C5_1320_spg2

Decomposition

YFe2 Pr PrY2

Computed at

2024-09-24 07:35:52.676819

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: agm072308697).

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 agm072308697
data_agm072308697
_cell_length_a     6.37648
_cell_length_b     6.41958
_cell_length_c     7.42280
_cell_angle_alpha  90.29059
_cell_angle_beta   73.30688
_cell_angle_gamma  80.71639
_cell_volume       286.80495
_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 0.95228 0.56307 0.41006 1.00000
  Pr2 Pr 0.93922 0.05348 0.18449 1.00000
  Pr3 Pr 0.95778 0.55813 0.93305 1.00000
  Y1 Y 0.94400 0.04965 0.67554 1.00000
  Y2 Y 0.44388 0.81931 0.80333 1.00000
  Y3 Y 0.44131 0.31147 0.54880 1.00000
  Y4 Y 0.44522 0.81116 0.30104 1.00000
  Y5 Y 0.45434 0.30732 0.05266 1.00000
  Fe1 Fe 0.70268 0.43992 0.73452 1.00000
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