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In5Ga2Bi5

Alexandria ALEX

Alex-ID: agm005652055 · Space group: C2/m (#12)

Basic Information

Formula
In5Ga2Bi5
Alex-ID
agm005652055
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.84
ų
Cell a
5.5026
Å
Cell b
5.5023
Å
Cell c
13.2282
Å
α angle
88.66
°
β angle
88.67
°
γ angle
63.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Ga2Bi5
In
5.00 · 41.7%
Ga
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0785
eV/atom
Corrected total energy
-38.3691
eV
Raw total energy
-38.3691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
4.5254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_148_spg12

Decomposition

In Ga Bi

Computed at

2023-06-18 23:40:41.968222

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: agm005652055).

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 agm005652055
data_agm005652055
_cell_length_a     5.50257
_cell_length_b     5.50230
_cell_length_c     13.22825
_cell_angle_alpha  88.66308
_cell_angle_beta   88.66745
_cell_angle_gamma  63.03745
_cell_volume       356.84211
_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 0.50000 0.50000 0.50000 1.00000
  In2 In 0.33782 0.33784 0.05370 1.00000
  In3 In 0.33881 0.33880 0.29228 1.00000
  In4 In 0.66119 0.66120 0.70772 1.00000
  In5 In 0.66218 0.66216 0.94630 1.00000
  Ga1 Ga 0.96106 0.96104 0.77190 1.00000
  Ga2 Ga 0.03894 0.03896 0.22810 1.00000
  Bi1 Bi 0.84123 0.84123 0.40720 1.00000
  Bi2 Bi 0.34340 0.34341 0.79664 1.00000
  Bi3 Bi 0.65660 0.65659 0.20336 1.00000
  Bi4 Bi 0.15877 0.15877 0.59280 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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