Navigation

HEAS Data Platform · Materials Science Database

FeBi

Alexandria ALEX

Alex-ID: agm004444465 · Space group: I4/m (#87)

Basic Information

Formula
FeBi
Alex-ID
agm004444465
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
361.16
ų
Cell a
10.4784
Å
Cell b
10.4784
Å
Cell c
3.2893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBi
Fe
8.00 · 50.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2991
eV/atom
Formation energy
0.2991
eV/atom
Corrected total energy
-93.9642
eV
Raw total energy
-93.9642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.8895
Total magnetisation
19.9913
μB

Additional Information

Prototype ID

AB_2167_spg87

Decomposition

Bi Fe

Computed at

2022-05-30 03:18:26.416459

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: agm004444465).

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 agm004444465
data_agm004444465
_cell_length_a     10.47835
_cell_length_b     10.47835
_cell_length_c     3.28934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.15635
_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 0.40281 0.07937 0.00000 1.00000
  Fe2 Fe 0.59719 0.92063 0.00000 1.00000
  Fe3 Fe 0.92063 0.40281 0.00000 1.00000
  Fe4 Fe 0.07937 0.59719 0.00000 1.00000
  Fe5 Fe 0.90281 0.57937 0.50000 1.00000
  Fe6 Fe 0.09719 0.42063 0.50000 1.00000
  Fe7 Fe 0.42063 0.90281 0.50000 1.00000
  Fe8 Fe 0.57937 0.09719 0.50000 1.00000
  Bi1 Bi 0.20144 0.88363 0.00000 1.00000
  Bi2 Bi 0.79856 0.11637 0.00000 1.00000
  Bi3 Bi 0.11637 0.20144 0.00000 1.00000
  Bi4 Bi 0.88363 0.79856 0.00000 1.00000
  Bi5 Bi 0.70144 0.38363 0.50000 1.00000
  Bi6 Bi 0.29856 0.61637 0.50000 1.00000
  Bi7 Bi 0.61637 0.70144 0.50000 1.00000
  Bi8 Bi 0.38363 0.29856 0.50000 1.00000
Get direct link