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In(FePt)2

Alexandria ALEX

Alex-ID: agm005409362 · Space group: I4/mmm (#139)

Basic Information

Formula
In(FePt)2
Alex-ID
agm005409362
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.35
ų
Cell a
7.0343
Å
Cell b
7.0343
Å
Cell c
7.0343
Å
α angle
150.86
°
β angle
150.86
°
γ angle
41.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(FePt)2
In
1.00 · 20.0%
Fe
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2587
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-31.9402
eV
Raw total energy
-31.9402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.0434
Total magnetisation
5.9120
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

FePt Fe InPt

Computed at

2023-03-17 15:11:08.200450

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: agm005409362).

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 agm005409362
data_agm005409362
_cell_length_a     7.03431
_cell_length_b     7.03431
_cell_length_c     7.03431
_cell_angle_alpha  150.85826
_cell_angle_beta   150.85826
_cell_angle_gamma  41.68301
_cell_volume       82.35276
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.60579 0.60579 0.00000 1.00000
  Pt2 Pt 0.39421 0.39421 0.00000 1.00000
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