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Fe2BiPt

Alexandria ALEX

Alex-ID: agm002829053 · Space group: I-42d (#122)

Basic Information

Formula
Fe2BiPt
Alex-ID
agm002829053
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
151.48
ų
Cell a
4.0527
Å
Cell b
4.0527
Å
Cell c
9.6579
Å
α angle
77.89
°
β angle
77.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2BiPt
Bi
2.00 · 25.0%
Pt
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6105
eV/atom
Formation energy
0.4665
eV/atom
Corrected total energy
-50.0568
eV
Raw total energy
-50.0568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0003
Total magnetisation
11.2601
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Bi2Pt Fe FePt

Computed at

2017-01-21 04:35:21

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: agm002829053).

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 agm002829053
data_agm002829053
_cell_length_a     4.05270
_cell_length_b     4.05270
_cell_length_c     9.65786
_cell_angle_alpha  77.88856
_cell_angle_beta   77.88856
_cell_angle_gamma  90.00000
_cell_volume       151.48086
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.55134 0.12500 0.25000 1.00000
  Fe2 Fe 0.19866 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.44866 0.75000 1.00000
  Fe4 Fe 0.87500 0.80134 0.75000 1.00000
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