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FeAu3

Alexandria ALEX

Alex-ID: agm005494487 · Space group: I4/mmm (#139)

Basic Information

Formula
FeAu3
Alex-ID
agm005494487
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.46
ų
Cell a
8.4149
Å
Cell b
8.4149
Å
Cell c
8.4149
Å
α angle
151.49
°
β angle
151.49
°
γ angle
40.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAu3
Fe
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-35.2757
eV
Raw total energy
-35.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.4906
Total magnetisation
6.3771
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Au Fe

Computed at

2023-03-18 21:55:06.952926

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: agm005494487).

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 agm005494487
data_agm005494487
_cell_length_a     8.41489
_cell_length_b     8.41489
_cell_length_c     8.41489
_cell_angle_alpha  151.49087
_cell_angle_beta   151.49087
_cell_angle_gamma  40.75727
_cell_volume       135.46247
_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 0.37208 0.37208 0.00000 1.00000
  Fe2 Fe 0.62792 0.62792 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.12417 0.12417 0.00000 1.00000
  Au3 Au 0.87583 0.87583 0.00000 1.00000
  Au4 Au 0.75000 0.25000 0.50000 1.00000
  Au5 Au 0.25000 0.75000 0.50000 1.00000
  Au6 Au 0.00000 0.50000 0.50000 1.00000
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