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ZnAg

Alexandria ALEX

Alex-ID: agm003203371 · Space group: Cm (#8)

Basic Information

Formula
ZnAg
Alex-ID
agm003203371
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.32
ų
Cell a
5.1134
Å
Cell b
5.1134
Å
Cell c
9.8860
Å
α angle
134.75
°
β angle
134.75
°
γ angle
33.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg
Ag
3.00 · 50.0%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0420
eV/atom
Corrected total energy
-12.6404
eV
Raw total energy
-12.6404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

ZnAg2 Zn7Ag6

Computed at

2021-12-03 05:58:57.886097

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: agm003203371).

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 agm003203371
data_agm003203371
_cell_length_a     5.11344
_cell_length_b     5.11344
_cell_length_c     9.88602
_cell_angle_alpha  134.75107
_cell_angle_beta   134.75107
_cell_angle_gamma  33.77338
_cell_volume       97.31984
_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
  Ag1 Ag 0.99890 0.99890 0.96931 1.00000
  Ag2 Ag 0.10734 0.10734 0.74472 1.00000
  Ag3 Ag 0.66384 0.66384 0.31930 1.00000
  Zn1 Zn 0.29670 0.29670 0.63380 1.00000
  Zn2 Zn 0.45513 0.45513 0.40905 1.00000
  Zn3 Zn 0.81143 0.81143 0.09050 1.00000
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