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Fe3CoIr6

Alexandria ALEX

Alex-ID: agm005995987 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Fe3CoIr6
Alex-ID
agm005995987
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.64
ų
Cell a
4.2782
Å
Cell b
7.1122
Å
Cell c
9.6082
Å
α angle
114.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3CoIr6
Fe
6.00 · 30.0%
Co
2.00 · 10.0%
Ir
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.0244
eV/atom
Corrected total energy
-171.8435
eV
Raw total energy
-171.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.2624
Total magnetisation
16.3765
μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

FeCo Fe3Ir8 Co

Computed at

2023-09-14 22:58:46

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: agm005995987).

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 agm005995987
data_agm005995987
_cell_length_a     4.27822
_cell_length_b     7.11217
_cell_length_c     9.60820
_cell_angle_alpha  114.21154
_cell_angle_beta   90.00056
_cell_angle_gamma  89.99908
_cell_volume       266.63649
_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 0.25000 0.56817 0.36758 1.00000
  Fe2 Fe 0.75000 0.43183 0.63242 1.00000
  Fe3 Fe 0.25000 0.36469 0.76351 1.00000
  Fe4 Fe 0.75000 0.63531 0.23649 1.00000
  Fe5 Fe 0.25000 0.76374 0.96627 1.00000
  Fe6 Fe 0.75000 0.23626 0.03373 1.00000
  Co1 Co 0.25000 0.96909 0.56441 1.00000
  Co2 Co 0.75000 0.03091 0.43559 1.00000
  Ir1 Ir 0.25000 0.46726 0.06976 1.00000
  Ir2 Ir 0.75000 0.53274 0.93024 1.00000
  Ir3 Ir 0.25000 0.16699 0.16472 1.00000
  Ir4 Ir 0.75000 0.83301 0.83528 1.00000
  Ir5 Ir 0.25000 0.66269 0.66460 1.00000
  Ir6 Ir 0.75000 0.33731 0.33540 1.00000
  Ir7 Ir 0.25000 0.26289 0.47248 1.00000
  Ir8 Ir 0.75000 0.73711 0.52752 1.00000
  Ir9 Ir 0.25000 0.86335 0.27408 1.00000
  Ir10 Ir 0.75000 0.13665 0.72592 1.00000
  Ir11 Ir 0.25000 0.07292 0.86559 1.00000
  Ir12 Ir 0.75000 0.92708 0.13441 1.00000
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