Navigation

HEAS Data Platform · Materials Science Database

Fe4Au

Alexandria ALEX

Alex-ID: agm005407817 · Space group: I4/m (#87)

Basic Information

Formula
Fe4Au
Alex-ID
agm005407817
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
65.59
ų
Cell a
4.8871
Å
Cell b
4.8871
Å
Cell c
4.8871
Å
α angle
95.55
°
β angle
95.55
°
γ angle
143.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Au
Fe
4.00 · 80.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-36.6013
eV
Raw total energy
-36.6013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
4.3268
Total magnetisation
10.6030
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Au Fe

Computed at

2023-03-17 15:28:37.545897

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: agm005407817).

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 agm005407817
data_agm005407817
_cell_length_a     4.88708
_cell_length_b     4.88708
_cell_length_c     4.88708
_cell_angle_alpha  95.55379
_cell_angle_beta   95.55379
_cell_angle_gamma  143.74951
_cell_volume       65.59432
_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 0.39211 0.18253 0.57464 1.00000
  Fe2 Fe 0.60789 0.81747 0.42536 1.00000
  Fe3 Fe 0.81747 0.39211 0.20958 1.00000
  Fe4 Fe 0.18253 0.60789 0.79042 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link