Navigation

HEAS Data Platform · Materials Science Database

Fe3Ir2Pt

Alexandria ALEX

Alex-ID: agm039381069 · Space group: Pmmm (#47)

Basic Information

Formula
Fe3Ir2Pt
Alex-ID
agm039381069
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
80.52
ų
Cell a
2.6965
Å
Cell b
3.6773
Å
Cell c
8.1201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ir2Pt
Fe
3.00 · 50.0%
Ir
2.00 · 33.3%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.0791
eV/atom
Corrected total energy
-49.6728
eV
Raw total energy
-49.6728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.0992
Total magnetisation
7.8016
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

FeIr FePt

Computed at

2025-04-13 15:53:49

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: agm039381069).

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 agm039381069
data_agm039381069
_cell_length_a     2.69650
_cell_length_b     3.67734
_cell_length_c     8.12010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.51852
_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
  Fe2 Fe 0.50000 0.00000 0.67664 1.00000
  Fe3 Fe 0.50000 0.00000 0.32336 1.00000
  Ir1 Ir 0.00000 0.50000 0.83694 1.00000
  Ir2 Ir 0.00000 0.50000 0.16306 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
Get direct link