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In2Ga6Ag

Alexandria ALEX

Alex-ID: agm005668595 · Space group: P6/mmm (#191)

Basic Information

Formula
In2Ga6Ag
Alex-ID
agm005668595
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
192.75
ų
Cell a
3.7146
Å
Cell b
7.7381
Å
Cell c
7.7381
Å
α angle
60.07
°
β angle
89.83
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga6Ag
In
2.00 · 22.2%
Ga
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.1092
eV/atom
Corrected total energy
-25.5839
eV
Raw total energy
-25.5839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_921_spg12

Decomposition

Ga4Ag3 In Ga

Computed at

2023-07-07 05:00:46.462949

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: agm005668595).

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 agm005668595
data_agm005668595
_cell_length_a     3.71459
_cell_length_b     7.73810
_cell_length_c     7.73810
_cell_angle_alpha  60.06726
_cell_angle_beta   89.83436
_cell_angle_gamma  89.83431
_cell_volume       192.75309
_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 0.33329 0.33329 1.00000
  In2 In 1.00000 0.66671 0.66671 1.00000
  Ga1 Ga 0.49780 0.67059 0.99994 1.00000
  Ga2 Ga 0.50220 0.00006 0.32941 1.00000
  Ga3 Ga 0.50220 0.32941 0.00006 1.00000
  Ga4 Ga 0.50000 0.67036 0.32964 1.00000
  Ga5 Ga 0.49780 0.99994 0.67059 1.00000
  Ga6 Ga 0.50000 0.32964 0.67036 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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