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FeTePt

Alexandria ALEX

Alex-ID: agm004159596 · Space group: I4mm (#107)

Basic Information

Formula
FeTePt
Alex-ID
agm004159596
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
53.11
ų
Cell a
5.5886
Å
Cell b
5.5887
Å
Cell c
3.2264
Å
α angle
73.22
°
β angle
73.22
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTePt
Fe
1.00 · 33.3%
Pt
1.00 · 33.3%
Te
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5306
eV/atom
Formation energy
0.2678
eV/atom
Corrected total energy
-16.8890
eV
Raw total energy
-16.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.7390
Total magnetisation
2.9485
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Te2Pt Fe FePt

Computed at

2023-03-09 19:54:03.959550

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: agm004159596).

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 agm004159596
data_agm004159596
_cell_length_a     5.58861
_cell_length_b     5.58868
_cell_length_c     3.22636
_cell_angle_alpha  73.22142
_cell_angle_beta   73.22393
_cell_angle_gamma  33.55465
_cell_volume       53.10647
_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 0.99079 0.99079 0.00921 1.00000
  Pt1 Pt 0.35272 0.35272 0.64728 1.00000
  Te1 Te 0.65649 0.65649 0.34351 1.00000
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