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Fe3Ir2

Alexandria ALEX

Alex-ID: agm005505286 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe3Ir2
Alex-ID
agm005505286
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
129.97
ų
Cell a
7.7094
Å
Cell b
6.7625
Å
Cell c
4.9643
Å
α angle
80.62
°
β angle
59.93
°
γ angle
39.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ir2
Fe
6.00 · 60.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
0.0837
eV/atom
Corrected total energy
-85.3836
eV
Raw total energy
-85.3836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.8693
Total magnetisation
14.8235
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

FeIr Fe4Ir

Computed at

2023-03-20 06:05:13.415362

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: agm005505286).

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 agm005505286
data_agm005505286
_cell_length_a     7.70940
_cell_length_b     6.76250
_cell_length_c     4.96431
_cell_angle_alpha  80.62178
_cell_angle_beta   59.93430
_cell_angle_gamma  39.44392
_cell_volume       129.96861
_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 0.45349 0.34672 0.46227 1.00000
  Fe2 Fe 0.73752 0.46227 0.34672 1.00000
  Fe3 Fe 0.90328 0.79651 0.51248 1.00000
  Fe4 Fe 0.78773 0.51248 0.79651 1.00000
  Fe5 Fe 0.05315 0.94685 0.94685 1.00000
  Fe6 Fe 0.30315 0.19685 0.19685 1.00000
  Ir1 Ir 0.54969 0.35040 0.89377 1.00000
  Ir2 Ir 0.20615 0.89377 0.35040 1.00000
  Ir3 Ir 0.89960 0.70031 0.04385 1.00000
  Ir4 Ir 0.35623 0.04385 0.70031 1.00000
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