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Zn4GaAg6

Alexandria ALEX

Alex-ID: agm003661967 · Space group: I-42m (#121)

Basic Information

Formula
Zn4GaAg6
Alex-ID
agm003661967
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
216.44
ų
Cell a
6.8681
Å
Cell b
6.8681
Å
Cell c
6.6812
Å
α angle
120.93
°
β angle
120.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4GaAg6
Zn
4.00 · 36.4%
Ga
1.00 · 9.1%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
0.1822
eV/atom
Corrected total energy
-23.2452
eV
Raw total energy
-23.2452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

Zn7Ag6 Ga4Ag3 ZnAg2

Computed at

2022-04-08 14:06:12.361366

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: agm003661967).

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 agm003661967
data_agm003661967
_cell_length_a     6.86808
_cell_length_b     6.86808
_cell_length_c     6.68120
_cell_angle_alpha  120.92967
_cell_angle_beta   120.92967
_cell_angle_gamma  90.00000
_cell_volume       216.43580
_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 0.11672 0.77008 0.88680 1.00000
  Zn2 Zn 0.88328 0.88328 0.11320 1.00000
  Zn3 Zn 0.77008 0.11672 0.88680 1.00000
  Zn4 Zn 0.22992 0.22992 0.11320 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.09122 0.38697 0.47819 1.00000
  Ag2 Ag 0.38697 0.09122 0.47819 1.00000
  Ag3 Ag 0.61303 0.61303 0.52181 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  Ag5 Ag 0.90878 0.90878 0.52181 1.00000
  Ag6 Ag 0.50000 0.00000 0.00000 1.00000
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