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FeAu4

Alexandria ALEX

Alex-ID: agm006185038 · Space group: Pm-3m (#221)

Basic Information

Formula
FeAu4
Alex-ID
agm006185038
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
110.86
ų
Cell a
4.8039
Å
Cell b
4.8039
Å
Cell c
4.8039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAu4
Au
4.00 · 80.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8446
eV/atom
Formation energy
0.8446
eV/atom
Corrected total energy
-17.3491
eV
Raw total energy
-17.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9465
Total magnetisation
3.0710
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

Au Fe

Computed at

2023-09-28 00:35:38

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: agm006185038).

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 agm006185038
data_agm006185038
_cell_length_a     4.80385
_cell_length_b     4.80385
_cell_length_c     4.80385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.85855
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
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