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Fe4CoIr3

Alexandria ALEX

Alex-ID: agm005994364 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Fe4CoIr3
Alex-ID
agm005994364
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.85
ų
Cell a
3.7302
Å
Cell b
3.7303
Å
Cell c
7.7130
Å
α angle
104.00
°
β angle
103.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4CoIr3
Ir
3.00 · 37.5%
Co
1.00 · 12.5%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-67.5205
eV
Raw total energy
-67.5205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.0887
Total magnetisation
9.7060
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Fe4Co3 Fe3Ir8 FeIr

Computed at

2023-09-24 08:47:00.566763

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: agm005994364).

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 agm005994364
data_agm005994364
_cell_length_a     3.73024
_cell_length_b     3.73026
_cell_length_c     7.71295
_cell_angle_alpha  103.99692
_cell_angle_beta   103.99379
_cell_angle_gamma  90.00000
_cell_volume       100.85160
_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
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.75045 0.25044 0.50091 1.00000
  Ir3 Ir 0.24955 0.74956 0.49909 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.37786 0.37767 0.75571 1.00000
  Fe2 Fe 0.62214 0.62233 0.24429 1.00000
  Fe3 Fe 0.12215 0.12218 0.24429 1.00000
  Fe4 Fe 0.87785 0.87782 0.75571 1.00000
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