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Fe5Ir2

Alexandria ALEX

Alex-ID: agm010067692 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Ir2
Alex-ID
agm010067692
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.79
ų
Cell a
4.8374
Å
Cell b
4.8374
Å
Cell c
4.9570
Å
α angle
93.85
°
β angle
93.85
°
γ angle
50.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ir2
Fe
5.00 · 71.4%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.0180
eV/atom
Corrected total energy
-60.1617
eV
Raw total energy
-60.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.3890
Total magnetisation
13.8870
μB

Additional Information

Prototype ID

A2B5_529_spg12

Decomposition

FeIr Fe4Ir

Computed at

2024-03-25 13:19:20.047606

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: agm010067692).

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 agm010067692
data_agm010067692
_cell_length_a     4.83745
_cell_length_b     4.83745
_cell_length_c     4.95704
_cell_angle_alpha  93.84807
_cell_angle_beta   93.84807
_cell_angle_gamma  50.13475
_cell_volume       88.79082
_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 0.71685 0.71685 0.87634 1.00000
  Fe3 Fe 0.28315 0.28315 0.12366 1.00000
  Fe4 Fe 0.56095 0.56095 0.27729 1.00000
  Fe5 Fe 0.43905 0.43905 0.72271 1.00000
  Ir1 Ir 0.85006 0.85006 0.42914 1.00000
  Ir2 Ir 0.14994 0.14994 0.57086 1.00000
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