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Fe5Ir3

Alexandria ALEX

Alex-ID: agm007948586 · Space group: Im-3m (#229)

Basic Information

Formula
Fe5Ir3
Alex-ID
agm007948586
Elements
2
Sites
8
Space group
Im-3m (#229)
Crystal system
cubic
Volume
106.99
ų
Cell a
5.1798
Å
Cell b
5.1798
Å
Cell c
5.1798
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ir3
Fe
5.00 · 62.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-68.8681
eV
Raw total energy
-68.8681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6149
Total magnetisation
17.6354
μB

Additional Information

Prototype ID

A3B5_12_spg166

Decomposition

FeIr Fe4Ir

Computed at

2024-05-27 06:15:14.036199

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: agm007948586).

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 agm007948586
data_agm007948586
_cell_length_a     5.17983
_cell_length_b     5.17983
_cell_length_c     5.17983
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       106.98548
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
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