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Fe4Ni12Ir

Alexandria ALEX

Alex-ID: agm006015960 · Space group: Im-3m (#229)

Basic Information

Formula
Fe4Ni12Ir
Alex-ID
agm006015960
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
207.58
ų
Cell a
6.4605
Å
Cell b
6.4605
Å
Cell c
6.4605
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ni12Ir
Fe
4.00 · 23.5%
Ni
12.00 · 70.6%
Ir
1.00 · 5.9%

Energy & Stability

Energy above hull
0.3060
eV/atom
Formation energy
0.2216
eV/atom
Corrected total energy
-108.3509
eV
Raw total energy
-108.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8940
Total magnetisation
20.2416
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

FeIr7 NiIr FeNi3

Computed at

2023-08-07 15:59:59.324397

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: agm006015960).

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 agm006015960
data_agm006015960
_cell_length_a     6.46054
_cell_length_b     6.46054
_cell_length_c     6.46054
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       207.57942
_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 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.30978 0.30978 1.00000
  Ni2 Ni 1.00000 0.69022 0.69022 1.00000
  Ni3 Ni 0.69022 0.69022 0.00000 1.00000
  Ni4 Ni 0.30978 0.30978 1.00000 1.00000
  Ni5 Ni 0.30978 0.00000 0.30978 1.00000
  Ni6 Ni 0.69022 1.00000 0.69022 1.00000
  Ni7 Ni 0.50000 0.25000 0.75000 1.00000
  Ni8 Ni 0.50000 0.75000 0.25000 1.00000
  Ni9 Ni 0.75000 0.25000 0.50000 1.00000
  Ni10 Ni 0.25000 0.75000 0.50000 1.00000
  Ni11 Ni 0.75000 0.50000 0.25000 1.00000
  Ni12 Ni 0.25000 0.50000 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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