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HEAS Data Platform · Materials Science Database

Fe3Ni2Ir

Alexandria ALEX

Alex-ID: agm005667759 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3Ni2Ir
Alex-ID
agm005667759
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.03
ų
Cell a
3.6545
Å
Cell b
5.7678
Å
Cell c
7.2043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ni2Ir
Fe
6.00 · 50.0%
Ni
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.0333
eV/atom
Corrected total energy
-92.0331
eV
Raw total energy
-92.0331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7033
Total magnetisation
17.9895
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Fe4Ir FeNi3 FeIr

Computed at

2023-08-17 18:13:31.534940

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: agm005667759).

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 agm005667759
data_agm005667759
_cell_length_a     3.65449
_cell_length_b     5.76784
_cell_length_c     7.20433
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99991
_cell_angle_gamma  71.53058
_cell_volume       144.03476
_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 0.83512 0.32977 0.74108 1.00000
  Fe2 Fe 0.50000 1.00000 0.25754 1.00000
  Fe3 Fe 0.16488 0.67023 0.25892 1.00000
  Fe4 Fe 0.83511 0.32977 0.25892 1.00000
  Fe5 Fe 0.16489 0.67023 0.74108 1.00000
  Fe6 Fe 0.50000 0.00000 0.74246 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33349 0.33301 0.50000 1.00000
  Ni4 Ni 0.66651 0.66699 0.50000 1.00000
  Ir1 Ir 0.33731 0.32538 0.00000 1.00000
  Ir2 Ir 0.66269 0.67462 1.00000 1.00000
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