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Fe3(IrRh)2

Alexandria ALEX

Alex-ID: agm009777968 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(IrRh)2
Alex-ID
agm009777968
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.89
ų
Cell a
4.6609
Å
Cell b
4.6609
Å
Cell c
5.8942
Å
α angle
82.47
°
β angle
82.47
°
γ angle
47.81
°

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
0.0563
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-57.8161
eV
Raw total energy
-57.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.8330
Total magnetisation
8.2065
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

FeIr2Rh Fe2Rh

Computed at

2024-03-25 11:48:15.094519

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: agm009777968).

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 agm009777968
data_agm009777968
_cell_length_a     4.66093
_cell_length_b     4.66093
_cell_length_c     5.89421
_cell_angle_alpha  82.47067
_cell_angle_beta   82.47067
_cell_angle_gamma  47.81006
_cell_volume       93.89362
_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
  Fe2 Fe 0.71139 0.71139 0.85588 1.00000
  Fe3 Fe 0.28861 0.28861 0.14412 1.00000
  Ir1 Ir 0.85773 0.85773 0.42637 1.00000
  Ir2 Ir 0.14227 0.14227 0.57363 1.00000
  Rh1 Rh 0.57584 0.57584 0.27082 1.00000
  Rh2 Rh 0.42416 0.42416 0.72918 1.00000
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