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Fe(IrRu3)2

Alexandria ALEX

Alex-ID: agm005668960 · Space group: P2_1/c (#14)

Basic Information

Formula
Fe(IrRu3)2
Alex-ID
agm005668960
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
271.05
ų
Cell a
5.6338
Å
Cell b
7.1956
Å
Cell c
6.7587
Å
α angle
98.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(IrRu3)2
Fe
2.00 · 11.1%
Ir
4.00 · 22.2%
Ru
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4337
eV/atom
Formation energy
0.3839
eV/atom
Corrected total energy
-156.7686
eV
Raw total energy
-156.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
17.9409
Total magnetisation
6.6424
μB

Additional Information

Prototype ID

AB2C6_661_spg14

Decomposition

Fe8Ir IrRu5 IrRu3

Computed at

2023-07-07 02:37:32.994546

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: agm005668960).

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 agm005668960
data_agm005668960
_cell_length_a     5.63381
_cell_length_b     7.19558
_cell_length_c     6.75873
_cell_angle_alpha  98.40498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.04656
_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 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.67428 0.04380 0.26070 1.00000
  Ir2 Ir 0.17428 0.45620 0.23930 1.00000
  Ir3 Ir 0.82572 0.54380 0.76070 1.00000
  Ir4 Ir 0.32572 0.95620 0.73930 1.00000
  Ru1 Ru 0.17923 0.30624 0.81700 1.00000
  Ru2 Ru 0.32154 0.21693 0.45484 1.00000
  Ru3 Ru 0.18313 0.07798 0.10458 1.00000
  Ru4 Ru 0.68313 0.42202 0.39542 1.00000
  Ru5 Ru 0.82154 0.28307 0.04516 1.00000
  Ru6 Ru 0.67923 0.19376 0.68300 1.00000
  Ru7 Ru 0.82077 0.69376 0.18300 1.00000
  Ru8 Ru 0.67846 0.78307 0.54516 1.00000
  Ru9 Ru 0.81687 0.92202 0.89542 1.00000
  Ru10 Ru 0.31687 0.57798 0.60458 1.00000
  Ru11 Ru 0.17846 0.71693 0.95484 1.00000
  Ru12 Ru 0.32077 0.80624 0.31700 1.00000
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