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Fe2Au3

Alexandria ALEX

Alex-ID: agm005407814 · Space group: R-3m (#166)

Basic Information

Formula
Fe2Au3
Alex-ID
agm005407814
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.51
ų
Cell a
11.3069
Å
Cell b
11.3069
Å
Cell c
11.3069
Å
α angle
14.65
°
β angle
14.65
°
γ angle
14.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Au3
Fe
2.00 · 40.0%
Au
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
0.2237
eV/atom
Corrected total energy
-25.6389
eV
Raw total energy
-25.6389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8352
Total magnetisation
5.9578
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Au Fe

Computed at

2023-03-17 15:05:33.888103

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: agm005407814).

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 agm005407814
data_agm005407814
_cell_length_a     11.30689
_cell_length_b     11.30689
_cell_length_c     11.30689
_cell_angle_alpha  14.64935
_cell_angle_beta   14.64935
_cell_angle_gamma  14.64935
_cell_volume       80.50574
_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 0.60138 0.60138 0.60138 1.00000
  Fe2 Fe 0.39862 0.39862 0.39862 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.79601 0.79601 0.79601 1.00000
  Au3 Au 0.20399 0.20399 0.20399 1.00000
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