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Fe3(IrRh)2

Alexandria ALEX

Alex-ID: agm010056070 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(IrRh)2
Alex-ID
agm010056070
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.86
ų
Cell a
4.6369
Å
Cell b
4.6369
Å
Cell c
7.8680
Å
α angle
94.52
°
β angle
94.52
°
γ angle
33.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(IrRh)2
Fe
3.00 · 42.9%
Ir
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.0167
eV/atom
Corrected total energy
-57.9301
eV
Raw total energy
-57.9301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.6672
Total magnetisation
7.9272
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

FeIr2Rh Fe2Rh

Computed at

2024-03-25 11:56:25.227202

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: agm010056070).

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 agm010056070
data_agm010056070
_cell_length_a     4.63694
_cell_length_b     4.63694
_cell_length_c     7.86799
_cell_angle_alpha  94.51795
_cell_angle_beta   94.51795
_cell_angle_gamma  33.83003
_cell_volume       93.86310
_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 0.14517 0.14517 0.57470 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.85483 0.85483 0.42530 1.00000
  Ir1 Ir 0.28956 0.28956 0.14448 1.00000
  Ir2 Ir 0.71044 0.71044 0.85552 1.00000
  Rh1 Rh 0.42722 0.42722 0.70619 1.00000
  Rh2 Rh 0.57278 0.57278 0.29381 1.00000
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