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FeCo2Bi

Alexandria ALEX

Alex-ID: agm002829605 · Space group: I-42d (#122)

Basic Information

Formula
FeCo2Bi
Alex-ID
agm002829605
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.09
ų
Cell a
3.9946
Å
Cell b
3.9946
Å
Cell c
8.8653
Å
α angle
76.98
°
β angle
76.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2Bi
Co
4.00 · 50.0%
Bi
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7144
eV/atom
Formation energy
0.6901
eV/atom
Corrected total energy
-47.6614
eV
Raw total energy
-47.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1635
Total magnetisation
10.5901
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

FeCo Co Bi

Computed at

2017-01-11 00:20:51

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: agm002829605).

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 agm002829605
data_agm002829605
_cell_length_a     3.99459
_cell_length_b     3.99459
_cell_length_c     8.86529
_cell_angle_alpha  76.97986
_cell_angle_beta   76.97986
_cell_angle_gamma  90.00000
_cell_volume       134.08873
_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
  Co1 Co 0.54057 0.12500 0.25000 1.00000
  Co2 Co 0.20943 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.45943 0.75000 1.00000
  Co4 Co 0.87500 0.79057 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 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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