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InGaBi2

Alexandria ALEX

Alex-ID: agm005653653 · Space group: C2/m (#12)

Basic Information

Formula
InGaBi2
Alex-ID
agm005653653
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.47
ų
Cell a
4.4553
Å
Cell b
5.5684
Å
Cell c
11.9027
Å
α angle
89.66
°
β angle
93.03
°
γ angle
128.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGaBi2
In
2.00 · 25.0%
Ga
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-26.6067
eV
Raw total energy
-26.6067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
3.6817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7377_spg63

Decomposition

In Ga Bi

Computed at

2023-07-12 03:21:36.606324

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: agm005653653).

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 agm005653653
data_agm005653653
_cell_length_a     4.45526
_cell_length_b     5.56842
_cell_length_c     11.90266
_cell_angle_alpha  89.65956
_cell_angle_beta   93.03375
_cell_angle_gamma  128.55011
_cell_volume       230.47349
_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
  In1 In 0.81520 0.40804 0.69884 1.00000
  In2 In 0.18480 0.59196 0.30116 1.00000
  Ga1 Ga 0.86896 0.93369 0.17901 1.00000
  Ga2 Ga 0.13104 0.06631 0.82099 1.00000
  Bi1 Bi 0.66421 0.83441 0.58225 1.00000
  Bi2 Bi 0.33579 0.16559 0.41775 1.00000
  Bi3 Bi 0.38708 0.69275 0.91684 1.00000
  Bi4 Bi 0.61292 0.30725 0.08316 1.00000
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