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ZnAg5

Alexandria ALEX

Alex-ID: agm090966051 · Space group: C2/m (#12)

Basic Information

Formula
ZnAg5
Alex-ID
agm090966051
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.98
ų
Cell a
5.0556
Å
Cell b
5.0556
Å
Cell c
4.9935
Å
α angle
80.89
°
β angle
99.11
°
γ angle
59.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg5
Zn
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
0.0078
eV/atom
Corrected total energy
-15.4876
eV
Raw total energy
-15.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_149_spg65

Decomposition

ZnAg2 Ag

Computed at

2025-04-15 23:20:41

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: agm090966051).

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 agm090966051
data_agm090966051
_cell_length_a     5.05563
_cell_length_b     5.05563
_cell_length_c     4.99347
_cell_angle_alpha  80.88703
_cell_angle_beta   99.11297
_cell_angle_gamma  59.30691
_cell_volume       103.97540
_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 0.50000 1.00000
  Ag1 Ag 0.16342 0.16342 0.00000 1.00000
  Ag2 Ag 0.83658 0.83658 0.00000 1.00000
  Ag3 Ag 0.66651 0.66651 0.50000 1.00000
  Ag4 Ag 0.33349 0.33349 0.50000 1.00000
  Ag5 Ag 0.50000 0.50000 0.00000 1.00000
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