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Fe5(PtAu)2

Alexandria ALEX

Alex-ID: agm009459723 · Space group: P-1 (#2)

Basic Information

Formula
Fe5(PtAu)2
Alex-ID
agm009459723
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.01
ų
Cell a
4.6463
Å
Cell b
4.7937
Å
Cell c
7.0178
Å
α angle
71.79
°
β angle
73.13
°
γ angle
61.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(PtAu)2
Fe
5.00 · 55.6%
Pt
2.00 · 22.2%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-60.7873
eV
Raw total energy
-60.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.6343
Total magnetisation
14.7246
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

FePt Fe Au

Computed at

2024-05-29 01:23:10.050817

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: agm009459723).

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 agm009459723
data_agm009459723
_cell_length_a     4.64627
_cell_length_b     4.79367
_cell_length_c     7.01778
_cell_angle_alpha  71.79144
_cell_angle_beta   73.12607
_cell_angle_gamma  61.85970
_cell_volume       129.00800
_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 0.44892 0.08779 0.66581 1.00000
  Fe2 Fe 0.55108 0.91221 0.33419 1.00000
  Fe3 Fe 0.10347 0.79031 0.67008 1.00000
  Fe4 Fe 0.89653 0.20969 0.32992 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.32680 0.32162 0.99848 1.00000
  Pt2 Pt 0.67320 0.67838 0.00152 1.00000
  Au1 Au 0.23119 0.56050 0.34056 1.00000
  Au2 Au 0.76881 0.43950 0.65944 1.00000
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