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In8Ga3

Alexandria ALEX

Alex-ID: agm005536484 · Space group: C2/m (#12)

Basic Information

Formula
In8Ga3
Alex-ID
agm005536484
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.85
ų
Cell a
5.3038
Å
Cell b
6.3149
Å
Cell c
9.1102
Å
α angle
91.14
°
β angle
90.00
°
γ angle
114.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Ga3
In
8.00 · 72.7%
Ga
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-30.6160
eV
Raw total energy
-30.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_84_spg12

Decomposition

Ga In

Computed at

2023-05-28 07:37:32.621945

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: agm005536484).

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 agm005536484
data_agm005536484
_cell_length_a     5.30375
_cell_length_b     6.31486
_cell_length_c     9.11015
_cell_angle_alpha  91.14070
_cell_angle_beta   89.99999
_cell_angle_gamma  114.83100
_cell_volume       276.84656
_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 0.75270 0.50539 0.10989 1.00000
  In2 In 0.24730 0.49461 0.89011 1.00000
  In3 In 0.54727 0.09454 0.82523 1.00000
  In4 In 0.45273 0.90546 0.17477 1.00000
  In5 In 0.84100 0.68200 0.73607 1.00000
  In6 In 0.15900 0.31800 0.26393 1.00000
  In7 In 0.64456 0.28913 0.47262 1.00000
  In8 In 0.35544 0.71087 0.52738 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.91754 0.83509 0.37834 1.00000
  Ga3 Ga 0.08246 0.16491 0.62166 1.00000
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