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Fe(IrRh2)2

Alexandria ALEX

Alex-ID: agm025601232 · Space group: C2/m (#12)

Basic Information

Formula
Fe(IrRh2)2
Alex-ID
agm025601232
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.95
ų
Cell a
4.6886
Å
Cell b
4.6886
Å
Cell c
6.0340
Å
α angle
82.90
°
β angle
97.10
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(IrRh2)2
Fe
1.00 · 14.3%
Ir
2.00 · 28.6%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-55.8203
eV
Raw total energy
-55.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.8257
Total magnetisation
2.5677
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

Ir3Rh4 FeRh7 Fe2(IrRh)3

Computed at

2025-04-18 01:28:10

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: agm025601232).

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 agm025601232
data_agm025601232
_cell_length_a     4.68859
_cell_length_b     4.68859
_cell_length_c     6.03397
_cell_angle_alpha  82.90144
_cell_angle_beta   97.09856
_cell_angle_gamma  131.81800
_cell_volume       97.94545
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.42879 0.57121 0.28328 1.00000
  Ir2 Ir 0.57121 0.42879 0.71672 1.00000
  Rh1 Rh 0.28569 0.71431 0.85929 1.00000
  Rh2 Rh 0.71431 0.28569 0.14071 1.00000
  Rh3 Rh 0.85989 0.14011 0.57841 1.00000
  Rh4 Rh 0.14011 0.85989 0.42159 1.00000
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