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Fe6Ir5Rh

Alexandria ALEX

Alex-ID: agm006109092 · Space group: Cmmm (#65)

Basic Information

Formula
Fe6Ir5Rh
Alex-ID
agm006109092
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.65
ų
Cell a
3.7840
Å
Cell b
7.2856
Å
Cell c
5.9876
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6Ir5Rh
Ir
5.00 · 41.7%
Rh
1.00 · 8.3%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.0288
eV/atom
Corrected total energy
-102.7785
eV
Raw total energy
-102.7785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.9043
Total magnetisation
13.3737
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

FeIr2Rh Fe2Rh FeIr

Computed at

2023-09-16 20:06:31.960052

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: agm006109092).

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 agm006109092
data_agm006109092
_cell_length_a     3.78400
_cell_length_b     7.28560
_cell_length_c     5.98756
_cell_angle_alpha  90.00064
_cell_angle_beta   71.62126
_cell_angle_gamma  89.99992
_cell_volume       156.64962
_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
  Ir1 Ir 0.66655 0.50000 0.66688 1.00000
  Ir2 Ir 0.33278 0.00000 0.33456 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.66722 1.00000 0.66544 1.00000
  Ir5 Ir 0.33345 0.50000 0.33312 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.83290 0.74981 0.33436 1.00000
  Fe2 Fe 0.83290 0.25019 0.33436 1.00000
  Fe3 Fe 0.50000 0.24993 0.00000 1.00000
  Fe4 Fe 0.50000 0.75007 1.00000 1.00000
  Fe5 Fe 0.16710 0.74981 0.66564 1.00000
  Fe6 Fe 0.16710 0.25019 0.66564 1.00000
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