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ZnGa5Ag6

Alexandria ALEX

Alex-ID: agm003677089 · Space group: C2/m (#12)

Basic Information

Formula
ZnGa5Ag6
Alex-ID
agm003677089
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.15
ų
Cell a
5.4366
Å
Cell b
9.2392
Å
Cell c
6.3258
Å
α angle
43.09
°
β angle
80.25
°
γ angle
76.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa5Ag6
Zn
1.00 · 8.3%
Ga
5.00 · 41.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-33.3945
eV
Raw total energy
-33.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

GaAg3 Ga4Ag3 ZnAg2

Computed at

2022-04-10 05:36:14.572716

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: agm003677089).

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 agm003677089
data_agm003677089
_cell_length_a     5.43664
_cell_length_b     9.23922
_cell_length_c     6.32578
_cell_angle_alpha  43.08990
_cell_angle_beta   80.24721
_cell_angle_gamma  76.58742
_cell_volume       211.14615
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.16897 0.66206 1.00000
  Ga2 Ga 1.00000 0.33577 0.32846 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.66423 0.67154 1.00000
  Ga5 Ga 0.50000 0.83103 0.33794 1.00000
  Ag1 Ag 0.74961 0.08074 0.33217 1.00000
  Ag2 Ag 0.25039 0.58708 0.33217 1.00000
  Ag3 Ag 0.24566 0.24623 1.00000 1.00000
  Ag4 Ag 0.75434 0.75377 0.00000 1.00000
  Ag5 Ag 0.74961 0.41292 0.66783 1.00000
  Ag6 Ag 0.25039 0.91926 0.66783 1.00000
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