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Fe2Ir7Rh3

Alexandria ALEX

Alex-ID: agm005605459 · Space group: P2/m (#10)

Basic Information

Formula
Fe2Ir7Rh3
Alex-ID
agm005605459
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
172.22
ų
Cell a
2.7082
Å
Cell b
4.8791
Å
Cell c
13.4701
Å
α angle
75.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ir7Rh3
Fe
2.00 · 16.7%
Ir
7.00 · 58.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-99.8317
eV
Raw total energy
-99.8317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
15.2131
Total magnetisation
5.6420
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

FeIr2Rh Ir5Rh2 Fe2Ir5Rh

Computed at

2023-06-13 06:31:46.941274

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: agm005605459).

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 agm005605459
data_agm005605459
_cell_length_a     2.70817
_cell_length_b     4.87911
_cell_length_c     13.47014
_cell_angle_alpha  75.37854
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00090
_cell_volume       172.22276
_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 0.49999 0.61470 0.32794 1.00000
  Fe2 Fe 0.50001 0.38530 0.67206 1.00000
  Ir1 Ir 0.50005 0.25225 0.50031 1.00000
  Ir2 Ir 0.49995 0.74775 0.49969 1.00000
  Ir3 Ir 1.00000 0.54765 0.17149 1.00000
  Ir4 Ir 0.00000 0.00000 0.00000 1.00000
  Ir5 Ir 0.00000 0.45235 0.82851 1.00000
  Ir6 Ir 0.50000 0.94796 0.82963 1.00000
  Ir7 Ir 0.50000 0.05204 0.17037 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.99999 0.10408 0.34282 1.00000
  Rh3 Rh 0.00001 0.89592 0.65718 1.00000
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