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FeIr2

Alexandria ALEX

Alex-ID: agm005463597 · Space group: I4/mcm (#140)

Basic Information

Formula
FeIr2
Alex-ID
agm005463597
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
83.28
ų
Cell a
4.8666
Å
Cell b
4.8666
Å
Cell c
4.8666
Å
α angle
102.01
°
β angle
102.01
°
γ angle
125.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeIr2
Fe
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2752
eV/atom
Formation energy
0.2214
eV/atom
Corrected total energy
-51.0407
eV
Raw total energy
-51.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.3561
Total magnetisation
5.6833
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

FeIr Fe3Ir8

Computed at

2023-03-20 19:23:36.771654

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: agm005463597).

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 agm005463597
data_agm005463597
_cell_length_a     4.86663
_cell_length_b     4.86663
_cell_length_c     4.86663
_cell_angle_alpha  102.01336
_cell_angle_beta   102.01336
_cell_angle_gamma  125.71265
_cell_volume       83.27985
_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 0.75000 0.75000 0.00000 1.00000
  Fe2 Fe 0.25000 0.25000 0.00000 1.00000
  Ir1 Ir 0.64793 0.14793 0.79586 1.00000
  Ir2 Ir 0.35207 0.85207 0.20414 1.00000
  Ir3 Ir 0.85207 0.64793 0.50000 1.00000
  Ir4 Ir 0.14793 0.35207 0.50000 1.00000
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