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Fe2Ir2Rh

Alexandria ALEX

Alex-ID: agm003404580 · Space group: C2/c (#15)

Basic Information

Formula
Fe2Ir2Rh
Alex-ID
agm003404580
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
137.58
ų
Cell a
4.6707
Å
Cell b
5.0896
Å
Cell c
6.3061
Å
α angle
98.26
°
β angle
111.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ir2Rh
Fe
4.00 · 40.0%
Ir
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-83.5703
eV
Raw total energy
-83.5703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9795
Total magnetisation
11.7133
μB

Additional Information

Prototype ID

AB2C2_1602_spg15

Decomposition

FeIr2Rh Fe2Rh FeIr

Computed at

2022-02-10 08:30:34.111714

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: agm003404580).

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 agm003404580
data_agm003404580
_cell_length_a     4.67066
_cell_length_b     5.08959
_cell_length_c     6.30614
_cell_angle_alpha  98.25784
_cell_angle_beta   111.73571
_cell_angle_gamma  90.00000
_cell_volume       137.57512
_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 0.67006 0.04820 0.40200 1.00000
  Fe2 Fe 0.73194 0.54820 0.40200 1.00000
  Fe3 Fe 0.32994 0.95180 0.59800 1.00000
  Fe4 Fe 0.26806 0.45180 0.59800 1.00000
  Ir1 Ir 0.03061 0.15405 0.20729 1.00000
  Ir2 Ir 0.82333 0.34595 0.79271 1.00000
  Ir3 Ir 0.96939 0.84595 0.79271 1.00000
  Ir4 Ir 0.17667 0.65405 0.20729 1.00000
  Rh1 Rh 0.57826 0.75000 0.00000 1.00000
  Rh2 Rh 0.42174 0.25000 1.00000 1.00000
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