Navigation

HEAS Data Platform · Materials Science Database

Fe5(Ir6Rh)2

Alexandria ALEX

Alex-ID: agm005671512 · Space group: C2/m (#12)

Basic Information

Formula
Fe5(Ir6Rh)2
Alex-ID
agm005671512
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.57
ų
Cell a
7.0799
Å
Cell b
6.4833
Å
Cell c
6.4833
Å
α angle
85.01
°
β angle
74.99
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(Ir6Rh)2
Fe
5.00 · 26.3%
Ir
12.00 · 63.2%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2608
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-159.4666
eV
Raw total energy
-159.4666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
23.7664
Total magnetisation
14.4356
μB

Additional Information

Prototype ID

A2B5C12_363_spg12

Decomposition

FeIr2Rh Fe3Ir8

Computed at

2023-06-23 06:56:02.147913

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: agm005671512).

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 agm005671512
data_agm005671512
_cell_length_a     7.07989
_cell_length_b     6.48333
_cell_length_c     6.48333
_cell_angle_alpha  85.01295
_cell_angle_beta   74.99219
_cell_angle_gamma  74.99219
_cell_volume       277.57486
_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 0.05149 0.23966 0.23966 1.00000
  Fe2 Fe 0.39684 0.26383 0.26383 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.60316 0.73617 0.73617 1.00000
  Fe5 Fe 0.94851 0.76034 0.76034 1.00000
  Ir1 Ir 0.81332 0.09235 0.09235 1.00000
  Ir2 Ir 0.39904 0.14260 0.65842 1.00000
  Ir3 Ir 0.39904 0.65842 0.14260 1.00000
  Ir4 Ir 0.79489 0.05323 0.52957 1.00000
  Ir5 Ir 0.79489 0.52957 0.05323 1.00000
  Ir6 Ir 0.71142 0.46545 0.46545 1.00000
  Ir7 Ir 0.28858 0.53455 0.53455 1.00000
  Ir8 Ir 0.20511 0.94677 0.47043 1.00000
  Ir9 Ir 0.20511 0.47043 0.94677 1.00000
  Ir10 Ir 0.60096 0.85740 0.34158 1.00000
  Ir11 Ir 0.60096 0.34158 0.85740 1.00000
  Ir12 Ir 0.18668 0.90765 0.90765 1.00000
  Rh1 Rh 0.00000 0.69970 0.30030 1.00000
  Rh2 Rh 1.00000 0.30030 0.69970 1.00000
Get direct link