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FeIr5Rh2

Alexandria ALEX

Alex-ID: agm005900611 · Space group: I4/mmm (#139)

Basic Information

Formula
FeIr5Rh2
Alex-ID
agm005900611
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.10
ų
Cell a
3.8418
Å
Cell b
3.8418
Å
Cell c
8.1303
Å
α angle
103.67
°
β angle
103.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeIr5Rh2
Fe
1.00 · 12.5%
Ir
5.00 · 62.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-67.6672
eV
Raw total energy
-67.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
10.5442
Total magnetisation
2.1426
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

FeIr2Rh Ir5Rh2 Fe2Ir5Rh

Computed at

2023-08-24 13:59:55

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: agm005900611).

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 agm005900611
data_agm005900611
_cell_length_a     3.84179
_cell_length_b     3.84179
_cell_length_c     8.13034
_cell_angle_alpha  103.66611
_cell_angle_beta   103.66611
_cell_angle_gamma  90.00000
_cell_volume       113.10196
_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 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.37726 0.87726 0.75451 1.00000
  Ir3 Ir 0.87726 0.37726 0.75451 1.00000
  Ir4 Ir 0.62274 0.12274 0.24549 1.00000
  Ir5 Ir 0.12274 0.62274 0.24549 1.00000
  Rh1 Rh 0.75073 0.75073 0.50146 1.00000
  Rh2 Rh 0.24927 0.24927 0.49854 1.00000
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