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Ga2Ag6Hg

Alexandria ALEX

Alex-ID: agm005709159 · Space group: Immm (#71)

Basic Information

Formula
Ga2Ag6Hg
Alex-ID
agm005709159
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.06
ų
Cell a
4.7677
Å
Cell b
8.0424
Å
Cell c
6.4215
Å
α angle
128.77
°
β angle
111.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag6Hg
Ga
2.00 · 22.2%
Ag
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
0.0518
eV/atom
Corrected total energy
-23.0612
eV
Raw total energy
-23.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1439
eV
DOS at Fermi level
3.1580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

GaAg3 Hg

Computed at

2023-07-07 04:18:49.984127

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: agm005709159).

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 agm005709159
data_agm005709159
_cell_length_a     4.76772
_cell_length_b     8.04243
_cell_length_c     6.42147
_cell_angle_alpha  128.77136
_cell_angle_beta   111.67523
_cell_angle_gamma  90.00001
_cell_volume       169.06192
_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 0.32799 0.32787 0.65575 1.00000
  Ga2 Ga 0.67201 0.67213 0.34425 1.00000
  Ag1 Ag 0.82821 0.14966 0.65626 1.00000
  Ag2 Ag 0.17179 0.49340 0.34374 1.00000
  Ag3 Ag 0.17179 0.85034 0.34374 1.00000
  Ag4 Ag 0.50000 0.20826 1.00000 1.00000
  Ag5 Ag 0.82821 0.50660 0.65626 1.00000
  Ag6 Ag 0.50000 0.79174 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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