Navigation

HEAS Data Platform · Materials Science Database

Ga9Ag2Hg

Alexandria ALEX

Alex-ID: agm101475960 · Space group: P6/mmm (#191)

Basic Information

Formula
Ga9Ag2Hg
Alex-ID
agm101475960
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
236.02
ų
Cell a
9.0384
Å
Cell b
9.0384
Å
Cell c
3.3360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga9Ag2Hg
Ga
9.00 · 75.0%
Ag
2.00 · 16.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-32.5584
eV
Raw total energy
-32.5584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Ga4Ag3 Ga Hg

Computed at

2025-05-19 15:43:11

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: agm101475960).

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 agm101475960
data_agm101475960
_cell_length_a     9.03843
_cell_length_b     9.03843
_cell_length_c     3.33603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.01869
_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 0.17898 0.82102 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.17898 0.35796 0.50000 1.00000
  Ga5 Ga 0.82102 0.17898 0.50000 1.00000
  Ga6 Ga 0.35796 0.17898 0.50000 1.00000
  Ga7 Ga 0.82102 0.64204 0.50000 1.00000
  Ga8 Ga 0.50000 0.00000 0.00000 1.00000
  Ga9 Ga 0.64204 0.82102 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.00000 1.00000
  Ag2 Ag 0.66667 0.33333 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link