Navigation

HEAS Data Platform · Materials Science Database

Fe5Pt3Au

Alexandria ALEX

Alex-ID: agm072695293 · Space group: Fmm2 (#42)

Basic Information

Formula
Fe5Pt3Au
Alex-ID
agm072695293
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
126.45
ų
Cell a
4.9296
Å
Cell b
4.9296
Å
Cell c
6.6185
Å
α angle
80.34
°
β angle
80.34
°
γ angle
122.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Pt3Au
Fe
5.00 · 55.6%
Pt
3.00 · 33.3%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.0069
eV/atom
Corrected total energy
-63.9173
eV
Raw total energy
-63.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.5255
Total magnetisation
14.7240
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

FePt Fe Au

Computed at

2024-09-24 06:45:45.039821

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: agm072695293).

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 agm072695293
data_agm072695293
_cell_length_a     4.92960
_cell_length_b     4.92960
_cell_length_c     6.61854
_cell_angle_alpha  80.34025
_cell_angle_beta   80.34025
_cell_angle_gamma  122.89627
_cell_volume       126.45154
_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 0.23150 0.73137 0.78161 1.00000
  Fe2 Fe 0.73162 0.73162 0.78191 1.00000
  Fe3 Fe 0.70842 0.40997 0.13068 1.00000
  Fe4 Fe 0.73137 0.23150 0.78161 1.00000
  Fe5 Fe 0.40997 0.70842 0.13068 1.00000
  Pt1 Pt 0.06636 0.75218 0.42207 1.00000
  Pt2 Pt 0.75218 0.06636 0.42207 1.00000
  Pt3 Pt 0.34918 0.34918 0.54437 1.00000
  Au1 Au 0.11822 0.11822 0.01132 1.00000
Get direct link