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FeNi3Ir4

Alexandria ALEX

Alex-ID: agm005909286 · Space group: C2/m (#12)

Basic Information

Formula
FeNi3Ir4
Alex-ID
agm005909286
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.70
ų
Cell a
2.6386
Å
Cell b
4.1588
Å
Cell c
12.4646
Å
α angle
56.93
°
β angle
96.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi3Ir4
Ni
3.00 · 37.5%
Ir
4.00 · 50.0%
Fe
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3989
eV/atom
Formation energy
0.3485
eV/atom
Corrected total energy
-58.4702
eV
Raw total energy
-58.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9991
Total magnetisation
3.1516
μB

Additional Information

Prototype ID

AB3C4_354_spg12

Decomposition

FeIr7 NiIr FeNi3

Computed at

2023-09-25 02:35:30.597648

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: agm005909286).

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 agm005909286
data_agm005909286
_cell_length_a     2.63856
_cell_length_b     4.15878
_cell_length_c     12.46457
_cell_angle_alpha  56.93285
_cell_angle_beta   96.07568
_cell_angle_gamma  89.99998
_cell_volume       113.70490
_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
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.78625 0.11587 0.57251 1.00000
  Ni3 Ni 0.21375 0.88413 0.42749 1.00000
  Ir1 Ir 0.60064 0.25794 0.20129 1.00000
  Ir2 Ir 0.39936 0.74206 0.79871 1.00000
  Ir3 Ir 0.33298 0.46094 0.66596 1.00000
  Ir4 Ir 0.66702 0.53906 0.33404 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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