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FeCo3Ir

Alexandria ALEX

Alex-ID: agm005757879 · Space group: C2/m (#12)

Basic Information

Formula
FeCo3Ir
Alex-ID
agm005757879
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.23
ų
Cell a
3.6007
Å
Cell b
9.2783
Å
Cell c
8.1395
Å
α angle
151.35
°
β angle
89.92
°
γ angle
101.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo3Ir
Fe
2.00 · 20.0%
Co
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-76.9476
eV
Raw total energy
-76.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.5803
Total magnetisation
15.5068
μB

Additional Information

Prototype ID

ABC3_5530_spg12

Decomposition

FeCo Fe3Ir8 Co

Computed at

2023-07-03 20:01:28.179340

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: agm005757879).

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 agm005757879
data_agm005757879
_cell_length_a     3.60071
_cell_length_b     9.27826
_cell_length_c     8.13954
_cell_angle_alpha  151.35044
_cell_angle_beta   89.91953
_cell_angle_gamma  101.25872
_cell_volume       119.22585
_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 0.54805 0.09670 0.94621 1.00000
  Fe2 Fe 0.45195 0.90330 0.05379 1.00000
  Co1 Co 0.85120 0.70222 0.65334 1.00000
  Co2 Co 0.14880 0.29778 0.34666 1.00000
  Co3 Co 0.64688 0.29387 0.84054 1.00000
  Co4 Co 0.35312 0.70613 0.15946 1.00000
  Co5 Co 0.94871 0.89697 0.54031 1.00000
  Co6 Co 0.05129 0.10303 0.45969 1.00000
  Ir1 Ir 0.24904 0.49831 0.24774 1.00000
  Ir2 Ir 0.75096 0.50169 0.75226 1.00000
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