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Zn5Ga4Ag

Alexandria ALEX

Alex-ID: agm006115941 · Space group: R-3m (#166)

Basic Information

Formula
Zn5Ga4Ag
Alex-ID
agm006115941
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.22
ų
Cell a
3.0812
Å
Cell b
3.0812
Å
Cell c
20.6591
Å
α angle
85.72
°
β angle
85.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Ga4Ag
Zn
5.00 · 50.0%
Ga
4.00 · 40.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-20.9272
eV
Raw total energy
-20.9272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_440_spg12

Decomposition

Zn15Ag Zn2Ga7 Ga4Ag3

Computed at

2023-10-19 15:03:31

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: agm006115941).

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 agm006115941
data_agm006115941
_cell_length_a     3.08116
_cell_length_b     3.08116
_cell_length_c     20.65907
_cell_angle_alpha  85.72339
_cell_angle_beta   85.72339
_cell_angle_gamma  60.00000
_cell_volume       169.22127
_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 0.39868 0.39868 0.80396 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.60132 0.60132 0.19604 1.00000
  Zn4 Zn 0.79913 0.79913 0.60260 1.00000
  Zn5 Zn 0.20087 0.20087 0.39740 1.00000
  Ga1 Ga 0.90135 0.90135 0.29596 1.00000
  Ga2 Ga 0.30050 0.30050 0.09851 1.00000
  Ga3 Ga 0.69950 0.69950 0.90149 1.00000
  Ga4 Ga 0.09865 0.09865 0.70404 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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