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Zn2Ga6Ag

Alexandria ALEX

Alex-ID: agm005652414 · Space group: C2/c (#15)

Basic Information

Formula
Zn2Ga6Ag
Alex-ID
agm005652414
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.23
ų
Cell a
8.2459
Å
Cell b
8.2459
Å
Cell c
5.0746
Å
α angle
84.02
°
β angle
84.02
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ga6Ag
Zn
4.00 · 22.2%
Ga
12.00 · 66.7%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-46.3654
eV
Raw total energy
-46.3654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1012
eV
DOS at Fermi level
4.8553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2792_spg15

Decomposition

Zn15Ag Zn2Ga7 Ga4Ag3

Computed at

2023-07-14 13:51:33.813923

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: agm005652414).

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 agm005652414
data_agm005652414
_cell_length_a     8.24590
_cell_length_b     8.24590
_cell_length_c     5.07460
_cell_angle_alpha  84.02187
_cell_angle_beta   84.02187
_cell_angle_gamma  105.68080
_cell_volume       327.22944
_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 0.61326 0.62709 0.07945 1.00000
  Zn2 Zn 0.37291 0.38674 0.42055 1.00000
  Zn3 Zn 0.38674 0.37291 0.92055 1.00000
  Zn4 Zn 0.62709 0.61326 0.57945 1.00000
  Ga1 Ga 0.22454 0.66092 0.53226 1.00000
  Ga2 Ga 0.33908 0.77546 0.96774 1.00000
  Ga3 Ga 0.77546 0.33908 0.46774 1.00000
  Ga4 Ga 0.66092 0.22454 0.03226 1.00000
  Ga5 Ga 0.43934 0.10205 0.67035 1.00000
  Ga6 Ga 0.89795 0.56066 0.82965 1.00000
  Ga7 Ga 0.56066 0.89795 0.32965 1.00000
  Ga8 Ga 0.10205 0.43934 0.17035 1.00000
  Ga9 Ga 0.94999 0.72979 0.27770 1.00000
  Ga10 Ga 0.27021 0.05001 0.22230 1.00000
  Ga11 Ga 0.05001 0.27021 0.72230 1.00000
  Ga12 Ga 0.72979 0.94999 0.77770 1.00000
  Ag1 Ag 0.93148 0.06852 0.25000 1.00000
  Ag2 Ag 0.06852 0.93148 0.75000 1.00000
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