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Ga6Ag

Alexandria ALEX

Alex-ID: agm010154638 · Space group: R-3 (#148)

Basic Information

Formula
Ga6Ag
Alex-ID
agm010154638
Elements
2
Sites
7
Space group
R-3 (#148)
Crystal system
trigonal
Volume
128.43
ų
Cell a
5.1100
Å
Cell b
5.1100
Å
Cell c
5.1100
Å
α angle
98.59
°
β angle
98.59
°
γ angle
98.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6Ag
Ga
6.00 · 85.7%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-20.9766
eV
Raw total energy
-20.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_3_spg148

Decomposition

Ga4Ag3 Ga

Computed at

2024-03-14 22:56:16.474210

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: agm010154638).

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 agm010154638
data_agm010154638
_cell_length_a     5.11000
_cell_length_b     5.11000
_cell_length_c     5.11000
_cell_angle_alpha  98.58935
_cell_angle_beta   98.58935
_cell_angle_gamma  98.58935
_cell_volume       128.42979
_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
  Ga1 Ga 0.57345 0.15518 0.28397 1.00000
  Ga2 Ga 0.15518 0.28397 0.57345 1.00000
  Ga3 Ga 0.71603 0.42655 0.84482 1.00000
  Ga4 Ga 0.28397 0.57345 0.15518 1.00000
  Ga5 Ga 0.84482 0.71603 0.42655 1.00000
  Ga6 Ga 0.42655 0.84482 0.71603 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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