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Zn2GaAg6

Alexandria ALEX

Alex-ID: agm005644191 · Space group: C2/c (#15)

Basic Information

Formula
Zn2GaAg6
Alex-ID
agm005644191
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
310.00
ų
Cell a
4.6384
Å
Cell b
8.5556
Å
Cell c
8.5556
Å
α angle
67.09
°
β angle
83.68
°
γ angle
83.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GaAg6
Zn
4.00 · 22.2%
Ga
2.00 · 11.1%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
0.0078
eV/atom
Corrected total energy
-45.2464
eV
Raw total energy
-45.2464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.3149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_646_spg15

Decomposition

GaAg3 Ga4Ag3 ZnAg2

Computed at

2023-07-10 16:52:53.673556

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: agm005644191).

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 agm005644191
data_agm005644191
_cell_length_a     4.63837
_cell_length_b     8.55560
_cell_length_c     8.55560
_cell_angle_alpha  67.09151
_cell_angle_beta   83.68321
_cell_angle_gamma  83.68322
_cell_volume       310.00472
_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
  Zn1 Zn 0.41677 0.53504 0.80841 1.00000
  Zn2 Zn 0.08323 0.19159 0.46496 1.00000
  Zn3 Zn 0.58323 0.46496 0.19159 1.00000
  Zn4 Zn 0.91677 0.80841 0.53504 1.00000
  Ga1 Ga 0.25000 0.14374 0.85626 1.00000
  Ga2 Ga 0.75000 0.85626 0.14374 1.00000
  Ag1 Ag 0.46679 0.67726 0.45508 1.00000
  Ag2 Ag 0.03321 0.54492 0.32274 1.00000
  Ag3 Ag 0.53321 0.32274 0.54492 1.00000
  Ag4 Ag 0.96679 0.45508 0.67726 1.00000
  Ag5 Ag 0.63426 0.11168 0.34436 1.00000
  Ag6 Ag 0.86574 0.65564 0.88832 1.00000
  Ag7 Ag 0.36574 0.88832 0.65564 1.00000
  Ag8 Ag 0.13426 0.34436 0.11168 1.00000
  Ag9 Ag 0.30262 0.77878 0.01397 1.00000
  Ag10 Ag 0.19738 0.98603 0.22122 1.00000
  Ag11 Ag 0.69738 0.22122 0.98603 1.00000
  Ag12 Ag 0.80262 0.01397 0.77878 1.00000
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