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Fe3IrPt2

Alexandria ALEX

Alex-ID: agm019800532 · Space group: Imma (#74)

Basic Information

Formula
Fe3IrPt2
Alex-ID
agm019800532
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
165.51
ų
Cell a
7.1349
Å
Cell b
7.1349
Å
Cell c
7.1349
Å
α angle
148.71
°
β angle
117.05
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3IrPt2
Fe
6.00 · 50.0%
Ir
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-94.4803
eV
Raw total energy
-94.4803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.3329
Total magnetisation
18.6153
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

FeIr FePt

Computed at

2025-04-15 05:35:01

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: agm019800532).

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 agm019800532
data_agm019800532
_cell_length_a     7.13492
_cell_length_b     7.13492
_cell_length_c     7.13492
_cell_angle_alpha  148.71192
_cell_angle_beta   117.05223
_cell_angle_gamma  71.97877
_cell_volume       165.50901
_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 0.83610 0.83212 0.00398 1.00000
  Fe2 Fe 0.67186 0.16788 0.50398 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.16390 0.16788 0.99602 1.00000
  Fe5 Fe 0.00000 0.50000 0.50000 1.00000
  Fe6 Fe 0.32814 0.83212 0.49602 1.00000
  Ir1 Ir 0.91791 0.66791 0.25000 1.00000
  Ir2 Ir 0.08209 0.33209 0.75000 1.00000
  Pt1 Pt 0.58306 0.33306 0.25000 1.00000
  Pt2 Pt 0.25007 0.00007 0.25000 1.00000
  Pt3 Pt 0.41694 0.66694 0.75000 1.00000
  Pt4 Pt 0.74993 0.99993 0.75000 1.00000
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