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Fe(Ir3Rh)2

Alexandria ALEX

Alex-ID: agm017653467 · Space group: C2/m (#12)

Basic Information

Formula
Fe(Ir3Rh)2
Alex-ID
agm017653467
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.88
ų
Cell a
6.0659
Å
Cell b
6.0659
Å
Cell c
6.0846
Å
α angle
72.55
°
β angle
107.45
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Ir3Rh)2
Fe
1.00 · 11.1%
Ir
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.0285
eV/atom
Corrected total energy
-76.5885
eV
Raw total energy
-76.5885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
9.6372
Total magnetisation
2.5015
μB

Additional Information

Prototype ID

AB2C6_563_spg12

Decomposition

FeIr2Rh Ir5Rh2 Fe2Ir5Rh

Computed at

2025-03-18 11:35:30

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: agm017653467).

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 agm017653467
data_agm017653467
_cell_length_a     6.06587
_cell_length_b     6.06587
_cell_length_c     6.08460
_cell_angle_alpha  72.55156
_cell_angle_beta   107.44844
_cell_angle_gamma  142.98162
_cell_volume       127.87661
_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
  Ir1 Ir 0.38832 0.61168 0.33177 1.00000
  Ir2 Ir 0.61168 0.38832 0.66823 1.00000
  Ir3 Ir 0.72160 0.27840 0.33098 1.00000
  Ir4 Ir 0.16504 0.83496 0.99604 1.00000
  Ir5 Ir 0.27840 0.72160 0.66902 1.00000
  Ir6 Ir 0.83496 0.16504 0.00396 1.00000
  Rh1 Rh 0.94444 0.05556 0.66967 1.00000
  Rh2 Rh 0.05556 0.94444 0.33033 1.00000
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