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InFePt2

Alexandria ALEX

Alex-ID: agm002829954 · Space group: I-42d (#122)

Basic Information

Formula
InFePt2
Alex-ID
agm002829954
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.65
ų
Cell a
3.9539
Å
Cell b
3.9539
Å
Cell c
9.4826
Å
α angle
77.97
°
β angle
77.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFePt2
Fe
2.00 · 25.0%
Pt
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4611
eV/atom
Formation energy
0.1204
eV/atom
Corrected total energy
-45.8535
eV
Raw total energy
-45.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.5177
Total magnetisation
6.3157
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

FePt InPt

Computed at

2016-12-26 23:32:17

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: agm002829954).

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 agm002829954
data_agm002829954
_cell_length_a     3.95389
_cell_length_b     3.95389
_cell_length_c     9.48256
_cell_angle_alpha  77.96658
_cell_angle_beta   77.96658
_cell_angle_gamma  90.00000
_cell_volume       141.65362
_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 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.61006 0.12500 0.25000 1.00000
  Pt2 Pt 0.13994 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.38994 0.75000 1.00000
  Pt4 Pt 0.87500 0.86006 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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