Navigation

HEAS Data Platform · Materials Science Database

FeBiI2

Alexandria ALEX

Alex-ID: agm002829902 · Space group: I-42d (#122)

Basic Information

Formula
FeBiI2
Alex-ID
agm002829902
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
262.22
ų
Cell a
7.0845
Å
Cell b
7.0845
Å
Cell c
7.2381
Å
α angle
60.70
°
β angle
60.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBiI2
I
4.00 · 50.0%
Bi
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9506
eV/atom
Formation energy
0.6417
eV/atom
Corrected total energy
-25.7543
eV
Raw total energy
-25.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.1970
Total magnetisation
0.0117
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

BiI3 Fe Bi

Computed at

2016-03-18 23:50:30

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: agm002829902).

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 agm002829902
data_agm002829902
_cell_length_a     7.08445
_cell_length_b     7.08445
_cell_length_c     7.23813
_cell_angle_alpha  60.69988
_cell_angle_beta   60.69988
_cell_angle_gamma  90.00000
_cell_volume       262.21682
_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
  I1 I 0.52924 0.12500 0.25000 1.00000
  I2 I 0.22076 0.62500 0.25000 1.00000
  I3 I 0.37500 0.47076 0.75000 1.00000
  I4 I 0.87500 0.77924 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
Get direct link