Navigation

HEAS Data Platform · Materials Science Database

Ga6AgHg2

Alexandria ALEX

Alex-ID: agm005668607 · Space group: C2/m (#12)

Basic Information

Formula
Ga6AgHg2
Alex-ID
agm005668607
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.50
ų
Cell a
5.5183
Å
Cell b
6.3229
Å
Cell c
6.6290
Å
α angle
90.00
°
β angle
98.45
°
γ angle
55.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6AgHg2
Ga
6.00 · 66.7%
Ag
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-21.1291
eV
Raw total energy
-21.1291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1829_spg12

Decomposition

Ga4Ag3 Ga Hg

Computed at

2023-07-07 05:30:15.207632

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: agm005668607).

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 agm005668607
data_agm005668607
_cell_length_a     5.51827
_cell_length_b     6.32287
_cell_length_c     6.62901
_cell_angle_alpha  89.99999
_cell_angle_beta   98.44971
_cell_angle_gamma  55.04708
_cell_volume       186.50323
_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 0.81793 0.84860 0.64260 1.00000
  Ga2 Ga 0.37800 0.81100 0.71519 1.00000
  Ga3 Ga 0.81793 0.33346 0.64260 1.00000
  Ga4 Ga 0.18207 0.15140 0.35740 1.00000
  Ga5 Ga 0.62200 0.18900 0.28481 1.00000
  Ga6 Ga 0.18207 0.66654 0.35740 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.68628 0.65686 0.13370 1.00000
  Hg2 Hg 0.31372 0.34314 0.86630 1.00000
Get direct link