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HEAS Data Platform · Materials Science Database

FeNi5Ir4

Alexandria ALEX

Alex-ID: agm006123726 · Space group: C2/m (#12)

Basic Information

Formula
FeNi5Ir4
Alex-ID
agm006123726
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.55
ų
Cell a
2.6806
Å
Cell b
8.3590
Å
Cell c
9.6543
Å
α angle
140.41
°
β angle
97.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi5Ir4
Fe
1.00 · 10.0%
Ni
5.00 · 50.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3299
eV/atom
Formation energy
0.2792
eV/atom
Corrected total energy
-70.0344
eV
Raw total energy
-70.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.7031
Total magnetisation
5.5688
μB

Additional Information

Prototype ID

AB4C5_291_spg12

Decomposition

FeIr7 NiIr FeNi3

Computed at

2023-10-11 02:42:31

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: agm006123726).

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 agm006123726
data_agm006123726
_cell_length_a     2.68061
_cell_length_b     8.35900
_cell_length_c     9.65430
_cell_angle_alpha  140.41081
_cell_angle_beta   97.98015
_cell_angle_gamma  90.00000
_cell_volume       134.54914
_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 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16655 0.37919 0.33310 1.00000
  Ni2 Ni 0.16756 0.82565 0.33513 1.00000
  Ni3 Ni 0.83244 0.17435 0.66487 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.83345 0.62081 0.66690 1.00000
  Ir1 Ir 0.68691 0.14057 0.37382 1.00000
  Ir2 Ir 0.99494 0.24612 0.98987 1.00000
  Ir3 Ir 0.31309 0.85943 0.62618 1.00000
  Ir4 Ir 0.00506 0.75388 0.01013 1.00000
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