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Fe3(CoIr)4

Alexandria ALEX

Alex-ID: agm009693722 · Space group: Immm (#71)

Basic Information

Formula
Fe3(CoIr)4
Alex-ID
agm009693722
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.95
ų
Cell a
14.4959
Å
Cell b
14.4959
Å
Cell c
14.4959
Å
α angle
169.52
°
β angle
165.58
°
γ angle
17.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(CoIr)4
Fe
3.00 · 27.3%
Co
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-88.8374
eV
Raw total energy
-88.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.5177
Total magnetisation
13.1543
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

FeCo Fe3Ir8 Co

Computed at

2024-04-18 02:15:09.060970

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: agm009693722).

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 agm009693722
data_agm009693722
_cell_length_a     14.49586
_cell_length_b     14.49586
_cell_length_c     14.49586
_cell_angle_alpha  169.51785
_cell_angle_beta   165.58447
_cell_angle_gamma  17.85653
_cell_volume       137.94986
_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 0.36412 0.86412 0.50000 1.00000
  Fe2 Fe 0.63588 0.13588 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.45685 0.95685 0.50000 1.00000
  Co2 Co 0.54315 0.04315 0.50000 1.00000
  Co3 Co 0.17965 0.67965 0.50000 1.00000
  Co4 Co 0.82035 0.32035 0.50000 1.00000
  Ir1 Ir 0.91047 0.41047 0.50000 1.00000
  Ir2 Ir 0.72499 0.22499 0.50000 1.00000
  Ir3 Ir 0.27501 0.77501 0.50000 1.00000
  Ir4 Ir 0.08953 0.58953 0.50000 1.00000
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