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Fe2Ir3Pd

Alexandria ALEX

Alex-ID: agm019912969 · Space group: Cmmm (#65)

Basic Information

Formula
Fe2Ir3Pd
Alex-ID
agm019912969
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.00
ų
Cell a
6.0377
Å
Cell b
6.0377
Å
Cell c
7.5002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ir3Pd
Fe
4.00 · 33.3%
Ir
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-97.3029
eV
Raw total energy
-97.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.7554
Total magnetisation
8.4079
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

FeIr Fe3Ir8 FePd2

Computed at

2025-04-13 20:35:47

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: agm019912969).

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 agm019912969
data_agm019912969
_cell_length_a     6.03766
_cell_length_b     6.03766
_cell_length_c     7.50020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14183
_cell_volume       163.99979
_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 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.33492 0.66508 0.00000 1.00000
  Fe4 Fe 0.66508 0.33492 0.00000 1.00000
  Ir1 Ir 0.83412 0.16588 0.23247 1.00000
  Ir2 Ir 0.50000 0.50000 0.76744 1.00000
  Ir3 Ir 0.16588 0.83412 0.76753 1.00000
  Ir4 Ir 0.83412 0.16588 0.76753 1.00000
  Ir5 Ir 0.16588 0.83412 0.23247 1.00000
  Ir6 Ir 0.50000 0.50000 0.23256 1.00000
  Pd1 Pd 0.33861 0.66139 0.50000 1.00000
  Pd2 Pd 0.66139 0.33861 0.50000 1.00000
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