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FeIrPt

Alexandria ALEX

Alex-ID: agm013898379 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
FeIrPt
Alex-ID
agm013898379
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
84.60
ų
Cell a
2.7326
Å
Cell b
2.7326
Å
Cell c
11.3299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeIrPt
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.1108
eV/atom
Corrected total energy
-47.4880
eV
Raw total energy
-47.4880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.9654
Total magnetisation
5.7065
μB

Additional Information

Prototype ID

ABC_168_spg139

Decomposition

FeIr7 Fe11Pt13 Fe3Ir8

Computed at

2025-04-16 14:19:58

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: agm013898379).

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 agm013898379
data_agm013898379
_cell_length_a     2.73255
_cell_length_b     2.73255
_cell_length_c     11.32991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.59870
_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 0.50000 0.74352 1.00000
  Fe2 Fe 0.50000 0.00000 0.25648 1.00000
  Ir1 Ir 0.50000 0.00000 0.58526 1.00000
  Ir2 Ir 0.00000 0.50000 0.41474 1.00000
  Pt1 Pt 0.50000 0.00000 0.90516 1.00000
  Pt2 Pt 0.00000 0.50000 0.09484 1.00000
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