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FeSbPt

Alexandria ALEX

Alex-ID: agm005277442 · Space group: P1 (#1)

Basic Information

Formula
FeSbPt
Alex-ID
agm005277442
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.60
ų
Cell a
5.3600
Å
Cell b
7.5144
Å
Cell c
6.3215
Å
α angle
122.97
°
β angle
90.47
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSbPt
Fe
4.00 · 33.3%
Sb
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-74.5353
eV
Raw total energy
-74.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9474
Total magnetisation
10.6933
μB

Additional Information

Prototype ID

ABC_43_spg14

Decomposition

Sb2Pt Fe FePt

Computed at

2024-10-04 10:16:45

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: agm005277442).

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 agm005277442
data_agm005277442
_cell_length_a     5.36003
_cell_length_b     7.51441
_cell_length_c     6.32147
_cell_angle_alpha  122.96627
_cell_angle_beta   90.46987
_cell_angle_gamma  90.26224
_cell_volume       213.59794
_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 0.37836 0.73456 0.01131 1.00000
  Fe2 Fe 0.57901 0.05543 0.06882 1.00000
  Fe3 Fe 0.87124 0.76390 0.48466 1.00000
  Fe4 Fe 0.06580 0.44443 0.43056 1.00000
  Sb1 Sb 0.86194 0.70281 0.89378 1.00000
  Sb2 Sb 0.35843 0.79642 0.60430 1.00000
  Sb3 Sb 0.55906 0.36833 0.00017 1.00000
  Sb4 Sb 0.05769 0.13367 0.50350 1.00000
  Pt1 Pt 0.55891 0.04975 0.47684 1.00000
  Pt2 Pt 0.06211 0.45151 0.02472 1.00000
  Pt3 Pt 0.07915 0.07000 0.01972 1.00000
  Pt4 Pt 0.56781 0.42968 0.48162 1.00000
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