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FeBi2Au

Alexandria ALEX

Alex-ID: agm002829476 · Space group: I-42d (#122)

Basic Information

Formula
FeBi2Au
Alex-ID
agm002829476
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
233.63
ų
Cell a
6.3141
Å
Cell b
6.3141
Å
Cell c
7.3672
Å
α angle
64.63
°
β angle
64.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBi2Au
Au
2.00 · 25.0%
Bi
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6418
eV/atom
Formation energy
0.5977
eV/atom
Corrected total energy
-34.2221
eV
Raw total energy
-34.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.8251
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Bi2Au Fe

Computed at

2016-03-17 09:23:58

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: agm002829476).

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 agm002829476
data_agm002829476
_cell_length_a     6.31412
_cell_length_b     6.31412
_cell_length_c     7.36719
_cell_angle_alpha  64.62574
_cell_angle_beta   64.62574
_cell_angle_gamma  90.00000
_cell_volume       233.63340
_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 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.57895 0.12500 0.25000 1.00000
  Bi2 Bi 0.17105 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.42105 0.75000 1.00000
  Bi4 Bi 0.87500 0.82895 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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