Navigation

HEAS Data Platform · Materials Science Database

FeBi

Alexandria ALEX

Alex-ID: agm002273333 · Space group: P2_13 (#198)

Basic Information

Formula
FeBi
Alex-ID
agm002273333
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
162.72
ų
Cell a
5.4594
Å
Cell b
5.4594
Å
Cell c
5.4594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBi
Bi
4.00 · 50.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6012
eV/atom
Formation energy
0.6012
eV/atom
Corrected total energy
-44.5646
eV
Raw total energy
-44.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
11.7863
Total magnetisation
10.0991
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Bi Fe

Computed at

2018-12-31 04:24:02

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: agm002273333).

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 agm002273333
data_agm002273333
_cell_length_a     5.45941
_cell_length_b     5.45941
_cell_length_c     5.45941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.71884
_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
  Bi1 Bi 0.33870 0.66130 0.16130 1.00000
  Bi2 Bi 0.83870 0.83870 0.83870 1.00000
  Bi3 Bi 0.66130 0.16130 0.33870 1.00000
  Bi4 Bi 0.16130 0.33870 0.66130 1.00000
  Fe1 Fe 0.35434 0.85434 0.64566 1.00000
  Fe2 Fe 0.64566 0.35434 0.85434 1.00000
  Fe3 Fe 0.85434 0.64566 0.35434 1.00000
  Fe4 Fe 0.14566 0.14566 0.14566 1.00000
Get direct link