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Fe2Ir3Ru

Alexandria ALEX

Alex-ID: agm033202971 · Space group: P4/mmm (#123)

Basic Information

Formula
Fe2Ir3Ru
Alex-ID
agm033202971
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
81.36
ų
Cell a
2.7039
Å
Cell b
2.7039
Å
Cell c
11.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ir3Ru
Fe
2.00 · 33.3%
Ir
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-52.9722
eV
Raw total energy
-52.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2303
Total magnetisation
4.9806
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Fe3Ir8 IrRu3 FeIr

Computed at

2025-04-13 15:52:43

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: agm033202971).

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 agm033202971
data_agm033202971
_cell_length_a     2.70385
_cell_length_b     2.70385
_cell_length_c     11.12881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.36084
_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
  Fe1 Fe 0.50000 0.50000 0.83751 1.00000
  Fe2 Fe 0.50000 0.50000 0.16249 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.67187 1.00000
  Ir3 Ir 0.00000 0.00000 0.32813 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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