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Zn3Ag4

Alexandria ALEX

Alex-ID: agm009011689 · Space group: C2/m (#12)

Basic Information

Formula
Zn3Ag4
Alex-ID
agm009011689
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.40
ų
Cell a
4.8932
Å
Cell b
4.8932
Å
Cell c
6.5511
Å
α angle
79.54
°
β angle
79.54
°
γ angle
48.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Ag4
Zn
3.00 · 42.9%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.0252
eV/atom
Corrected total energy
-15.4158
eV
Raw total energy
-15.4158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
1.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_105_spg2

Decomposition

ZnAg2 Zn7Ag6

Computed at

2024-05-06 01:45:46.074337

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: agm009011689).

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 agm009011689
data_agm009011689
_cell_length_a     4.89323
_cell_length_b     4.89323
_cell_length_c     6.55108
_cell_angle_alpha  79.53835
_cell_angle_beta   79.53835
_cell_angle_gamma  48.65463
_cell_volume       115.39732
_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
  Zn2 Zn 0.57515 0.57515 0.29200 1.00000
  Zn3 Zn 0.42485 0.42485 0.70800 1.00000
  Ag1 Ag 0.13687 0.13687 0.58194 1.00000
  Ag2 Ag 0.86313 0.86313 0.41806 1.00000
  Ag3 Ag 0.71188 0.71188 0.86277 1.00000
  Ag4 Ag 0.28812 0.28812 0.13723 1.00000
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