Navigation

HEAS Data Platform · Materials Science Database

FeBi2

Alexandria ALEX

Alex-ID: agm008458977 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
FeBi2
Alex-ID
agm008458977
Elements
2
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
614.34
ų
Cell a
8.3727
Å
Cell b
8.3727
Å
Cell c
10.1191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBi2
Fe
8.00 · 33.3%
Bi
16.00 · 66.7%

Energy & Stability

Energy above hull
0.3092
eV/atom
Formation energy
0.3092
eV/atom
Corrected total energy
-122.3760
eV
Raw total energy
-122.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
22.7231
Total magnetisation
18.1429
μB

Additional Information

Prototype ID

AB2_531_spg186

Decomposition

Bi Fe

Computed at

2024-05-29 02:02:54.525933

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: agm008458977).

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 agm008458977
data_agm008458977
_cell_length_a     8.37272
_cell_length_b     8.37272
_cell_length_c     10.11913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       614.33799
_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 0.17443 0.34887 0.25122 1.00000
  Fe2 Fe 0.33333 0.66667 0.37708 1.00000
  Fe3 Fe 0.17443 0.82557 0.25122 1.00000
  Fe4 Fe 0.34887 0.17443 0.75122 1.00000
  Fe5 Fe 0.66667 0.33333 0.87708 1.00000
  Fe6 Fe 0.65113 0.82557 0.25122 1.00000
  Fe7 Fe 0.82557 0.17443 0.75122 1.00000
  Fe8 Fe 0.82557 0.65113 0.75122 1.00000
  Bi1 Bi 0.16092 0.32184 0.58947 1.00000
  Bi2 Bi 0.95312 0.47656 0.33632 1.00000
  Bi3 Bi 0.33333 0.66667 0.10141 1.00000
  Bi4 Bi 0.00000 0.00000 0.35287 1.00000
  Bi5 Bi 0.00000 0.00000 0.85287 1.00000
  Bi6 Bi 0.16092 0.83908 0.58947 1.00000
  Bi7 Bi 0.52344 0.47656 0.33632 1.00000
  Bi8 Bi 0.52344 0.04688 0.33632 1.00000
  Bi9 Bi 0.32184 0.16092 0.08947 1.00000
  Bi10 Bi 0.67816 0.83908 0.58947 1.00000
  Bi11 Bi 0.47656 0.95312 0.83632 1.00000
  Bi12 Bi 0.47656 0.52344 0.83632 1.00000
  Bi13 Bi 0.66667 0.33333 0.60141 1.00000
  Bi14 Bi 0.83908 0.16092 0.08947 1.00000
  Bi15 Bi 0.04688 0.52344 0.83632 1.00000
  Bi16 Bi 0.83908 0.67816 0.08947 1.00000
Get direct link