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Fe3(Ni2Ir)2

Alexandria ALEX

Alex-ID: agm005657160 · Space group: P-1 (#2)

Basic Information

Formula
Fe3(Ni2Ir)2
Alex-ID
agm005657160
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.63
ų
Cell a
4.9332
Å
Cell b
6.6385
Å
Cell c
8.8061
Å
α angle
87.77
°
β angle
50.85
°
γ angle
97.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(Ni2Ir)2
Fe
6.00 · 33.3%
Ni
8.00 · 44.4%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-132.8656
eV
Raw total energy
-132.8656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
22.0351
Total magnetisation
22.0242
μB

Additional Information

Prototype ID

A2B3C4_610_spg15

Decomposition

Fe3Ir8 FeNi3 FeIr

Computed at

2023-06-27 01:49:26.996836

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: agm005657160).

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 agm005657160
data_agm005657160
_cell_length_a     4.93316
_cell_length_b     6.63852
_cell_length_c     8.80609
_cell_angle_alpha  87.76791
_cell_angle_beta   50.85216
_cell_angle_gamma  97.81462
_cell_volume       218.63250
_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 0.97398 0.17224 0.94464 1.00000
  Fe2 Fe 0.57000 0.04168 0.72656 1.00000
  Fe3 Fe 0.02602 0.82776 0.05536 1.00000
  Fe4 Fe 0.43000 0.95832 0.27344 1.00000
  Fe5 Fe 0.53257 0.39415 0.60641 1.00000
  Fe6 Fe 0.46743 0.60585 0.39359 1.00000
  Ni1 Ni 0.34366 0.14982 0.05678 1.00000
  Ni2 Ni 0.20593 0.06613 0.61455 1.00000
  Ni3 Ni 0.65634 0.85018 0.94322 1.00000
  Ni4 Ni 0.79407 0.93387 0.38545 1.00000
  Ni5 Ni 0.09427 0.62711 0.27535 1.00000
  Ni6 Ni 0.24021 0.71780 0.72020 1.00000
  Ni7 Ni 0.90573 0.37289 0.72465 1.00000
  Ni8 Ni 0.75979 0.28220 0.27980 1.00000
  Ir1 Ir 0.68337 0.49304 0.05978 1.00000
  Ir2 Ir 0.87769 0.73277 0.60472 1.00000
  Ir3 Ir 0.31663 0.50696 0.94022 1.00000
  Ir4 Ir 0.12231 0.26723 0.39528 1.00000
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