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Fe2Co2Ir5

Alexandria ALEX

Alex-ID: agm009889282 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Co2Ir5
Alex-ID
agm009889282
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.90
ų
Cell a
6.4425
Å
Cell b
6.4425
Å
Cell c
4.7101
Å
α angle
75.04
°
β angle
75.04
°
γ angle
39.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co2Ir5
Fe
2.00 · 22.2%
Co
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
0.1025
eV/atom
Corrected total energy
-74.5558
eV
Raw total energy
-74.5557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
12.5823
Total magnetisation
8.2630
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

FeCo Fe3Ir8 Co

Computed at

2024-03-25 07:34:46.948096

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: agm009889282).

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 agm009889282
data_agm009889282
_cell_length_a     6.44250
_cell_length_b     6.44250
_cell_length_c     4.71013
_cell_angle_alpha  75.04394
_cell_angle_beta   75.04394
_cell_angle_gamma  39.22464
_cell_volume       118.89531
_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 0.65002 0.65002 0.73031 1.00000
  Fe2 Fe 0.34998 0.34998 0.26969 1.00000
  Co1 Co 0.54310 0.54310 0.25176 1.00000
  Co2 Co 0.45690 0.45690 0.74824 1.00000
  Ir1 Ir 0.75915 0.75915 0.16426 1.00000
  Ir2 Ir 0.24085 0.24085 0.83574 1.00000
  Ir3 Ir 0.87630 0.87630 0.57849 1.00000
  Ir4 Ir 0.12370 0.12370 0.42151 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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