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BaFeBi2

Alexandria ALEX

Alex-ID: agm002829490 · Space group: I-42d (#122)

Basic Information

Formula
BaFeBi2
Alex-ID
agm002829490
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
310.23
ų
Cell a
6.0149
Å
Cell b
6.0149
Å
Cell c
9.5716
Å
α angle
71.69
°
β angle
71.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeBi2
Fe
2.00 · 25.0%
Bi
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5198
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-36.0062
eV
Raw total energy
-36.0062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1970
Total magnetisation
6.7235
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

BaBi2 Fe

Computed at

2023-03-25 12:06:05.897081

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: agm002829490).

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 agm002829490
data_agm002829490
_cell_length_a     6.01492
_cell_length_b     6.01492
_cell_length_c     9.57159
_cell_angle_alpha  71.68706
_cell_angle_beta   71.68706
_cell_angle_gamma  90.00000
_cell_volume       310.22665
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.46112 0.12500 0.25000 1.00000
  Bi2 Bi 0.28888 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.53888 0.75000 1.00000
  Bi4 Bi 0.87500 0.71112 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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