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In2Ga13

Alexandria ALEX

Alex-ID: agm003285484 · Space group: R-3m (#166)

Basic Information

Formula
In2Ga13
Alex-ID
agm003285484
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
359.61
ų
Cell a
7.5604
Å
Cell b
7.5604
Å
Cell c
8.4752
Å
α angle
63.51
°
β angle
63.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga13
In
2.00 · 13.3%
Ga
13.00 · 86.7%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
0.1223
eV/atom
Corrected total energy
-43.0862
eV
Raw total energy
-43.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

Ga In

Computed at

2022-01-14 11:17:27.727770

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: agm003285484).

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 agm003285484
data_agm003285484
_cell_length_a     7.56038
_cell_length_b     7.56038
_cell_length_c     8.47516
_cell_angle_alpha  63.51065
_cell_angle_beta   63.51065
_cell_angle_gamma  59.99999
_cell_volume       359.61095
_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 0.26017 0.26017 0.21948 1.00000
  In2 In 0.73983 0.73983 0.78052 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.48602 0.85222 0.17574 1.00000
  Ga3 Ga 0.48602 0.48602 0.17574 1.00000
  Ga4 Ga 0.85222 0.48602 0.17574 1.00000
  Ga5 Ga 0.14778 0.51398 0.82426 1.00000
  Ga6 Ga 0.51398 0.14778 0.82426 1.00000
  Ga7 Ga 0.51398 0.51398 0.82426 1.00000
  Ga8 Ga 0.26147 0.88252 0.59453 1.00000
  Ga9 Ga 0.26147 0.26147 0.59453 1.00000
  Ga10 Ga 0.88252 0.26147 0.59453 1.00000
  Ga11 Ga 0.11748 0.73853 0.40547 1.00000
  Ga12 Ga 0.73853 0.11748 0.40547 1.00000
  Ga13 Ga 0.73853 0.73853 0.40547 1.00000
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