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In7Ga2

Alexandria ALEX

Alex-ID: agm008950367 · Space group: P-1 (#2)

Basic Information

Formula
In7Ga2
Alex-ID
agm008950367
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.28
ų
Cell a
3.2570
Å
Cell b
5.4360
Å
Cell c
14.0103
Å
α angle
108.15
°
β angle
100.01
°
γ angle
78.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Ga2
In
7.00 · 77.8%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
0.0594
eV/atom
Corrected total energy
-24.9112
eV
Raw total energy
-24.9112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_163_spg12

Decomposition

Ga In

Computed at

2024-03-14 23:31:21.206360

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: agm008950367).

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 agm008950367
data_agm008950367
_cell_length_a     3.25699
_cell_length_b     5.43605
_cell_length_c     14.01031
_cell_angle_alpha  108.15487
_cell_angle_beta   100.00785
_cell_angle_gamma  78.46450
_cell_volume       229.28386
_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 0.01751 0.34158 0.66922 1.00000
  In2 In 0.98249 0.65842 0.33078 1.00000
  In3 In 0.64352 0.78649 0.56399 1.00000
  In4 In 0.35648 0.21351 0.43601 1.00000
  In5 In 0.35108 0.55962 0.11517 1.00000
  In6 In 0.64892 0.44038 0.88483 1.00000
  In7 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.68686 0.10522 0.21797 1.00000
  Ga2 Ga 0.31314 0.89478 0.78203 1.00000
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