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Fe5(Ni2Ir)2

Alexandria ALEX

Alex-ID: agm005672704 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Fe5(Ni2Ir)2
Alex-ID
agm005672704
Elements
3
Sites
22
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
269.86
ų
Cell a
2.6116
Å
Cell b
6.1840
Å
Cell c
16.7283
Å
α angle
92.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(Ni2Ir)2
Fe
10.00 · 45.5%
Ni
8.00 · 36.4%
Ir
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-165.1837
eV
Raw total energy
-165.1837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
24.8376
Total magnetisation
30.4986
μB

Additional Information

Prototype ID

A2B4C5_771_spg10

Decomposition

Fe4Ir FeNi3 FeIr

Computed at

2023-06-21 16:43:52.971494

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: agm005672704).

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 agm005672704
data_agm005672704
_cell_length_a     2.61160
_cell_length_b     6.18401
_cell_length_c     16.72827
_cell_angle_alpha  92.73324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.85711
_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 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.20109 0.16006 1.00000
  Fe4 Fe 0.00000 0.79891 0.83994 1.00000
  Fe5 Fe 0.00000 0.65570 0.32066 1.00000
  Fe6 Fe 0.00000 0.34431 0.67934 1.00000
  Fe7 Fe 0.00000 0.32902 0.41910 1.00000
  Fe8 Fe 0.00000 0.67098 0.58090 1.00000
  Fe9 Fe 0.00000 0.84690 0.08919 1.00000
  Fe10 Fe 0.00000 0.15310 0.91081 1.00000
  Ni1 Ni 0.50000 0.33643 0.54648 1.00000
  Ni2 Ni 0.50000 0.66357 0.45352 1.00000
  Ni3 Ni 0.50000 0.82575 0.96240 1.00000
  Ni4 Ni 0.50000 0.17425 0.03760 1.00000
  Ni5 Ni 0.50000 0.47552 0.86531 1.00000
  Ni6 Ni 0.50000 0.52447 0.13469 1.00000
  Ni7 Ni 0.50000 0.00891 0.62676 1.00000
  Ni8 Ni 0.50000 0.99110 0.37324 1.00000
  Ir1 Ir 0.50000 0.31637 0.28488 1.00000
  Ir2 Ir 0.50000 0.68363 0.71512 1.00000
  Ir3 Ir 0.50000 0.89160 0.22129 1.00000
  Ir4 Ir 0.50000 0.10840 0.77871 1.00000
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