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Pr2FeIr3

Alexandria ALEX

Alex-ID: agm034772916 · Space group: R-3m (#166)

Basic Information

Formula
Pr2FeIr3
Alex-ID
agm034772916
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.75
ų
Cell a
5.2742
Å
Cell b
5.2742
Å
Cell c
5.2742
Å
α angle
63.94
°
β angle
63.94
°
γ angle
63.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2FeIr3
Pr
2.00 · 33.3%
Fe
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-47.7939
eV
Raw total energy
-47.7939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1355
Total magnetisation
2.4619
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Pr5Ir3 Fe PrIr2

Computed at

2025-04-15 05:29:37

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: agm034772916).

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 agm034772916
data_agm034772916
_cell_length_a     5.27418
_cell_length_b     5.27418
_cell_length_c     5.27418
_cell_angle_alpha  63.94113
_cell_angle_beta   63.94113
_cell_angle_gamma  63.94113
_cell_volume       112.74962
_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 0.37438 0.37438 0.37438 1.00000
  Pr2 Pr 0.62562 0.62562 0.62562 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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