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Fe5IrPt4

Alexandria ALEX

Alex-ID: agm006111891 · Space group: Pmmm (#47)

Basic Information

Formula
Fe5IrPt4
Alex-ID
agm006111891
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
138.17
ų
Cell a
2.7251
Å
Cell b
3.7060
Å
Cell c
13.6812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5IrPt4
Fe
5.00 · 50.0%
Ir
1.00 · 10.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-77.2199
eV
Raw total energy
-77.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.7181
Total magnetisation
2.1630
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

FeIr FePt

Computed at

2023-10-11 01:47:31

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: agm006111891).

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 agm006111891
data_agm006111891
_cell_length_a     2.72508
_cell_length_b     3.70601
_cell_length_c     13.68125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.16898
_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 0.50000 0.09146 1.00000
  Fe2 Fe 0.50000 0.50000 0.29698 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.70302 1.00000
  Fe5 Fe 0.50000 0.50000 0.90854 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.19737 1.00000
  Pt2 Pt 0.00000 0.00000 0.39881 1.00000
  Pt3 Pt 0.00000 0.00000 0.60119 1.00000
  Pt4 Pt 0.00000 0.00000 0.80263 1.00000
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