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In5Ga2

Alexandria ALEX

Alex-ID: agm009787902 · Space group: C2/m (#12)

Basic Information

Formula
In5Ga2
Alex-ID
agm009787902
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.11
ų
Cell a
4.5587
Å
Cell b
4.5587
Å
Cell c
9.8017
Å
α angle
87.66
°
β angle
87.66
°
γ angle
67.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Ga2
In
5.00 · 71.4%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
0.0931
eV/atom
Corrected total energy
-19.2551
eV
Raw total energy
-19.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_513_spg12

Decomposition

Ga In

Computed at

2024-03-25 16:12:49.815274

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: agm009787902).

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 agm009787902
data_agm009787902
_cell_length_a     4.55871
_cell_length_b     4.55871
_cell_length_c     9.80171
_cell_angle_alpha  87.65553
_cell_angle_beta   87.65553
_cell_angle_gamma  67.60617
_cell_volume       188.10794
_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 0.00000 0.00000 0.50000 1.00000
  In2 In 0.30788 0.30788 0.25535 1.00000
  In3 In 0.69212 0.69212 0.74465 1.00000
  In4 In 0.32158 0.32158 0.92182 1.00000
  In5 In 0.67842 0.67842 0.07818 1.00000
  Ga1 Ga 0.65152 0.65152 0.38623 1.00000
  Ga2 Ga 0.34848 0.34848 0.61377 1.00000
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