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Zn4Ag3

Alexandria ALEX

Alex-ID: agm003258686 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Ag3
Alex-ID
agm003258686
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.32
ų
Cell a
12.8271
Å
Cell b
12.8271
Å
Cell c
12.8271
Å
α angle
166.66
°
β angle
166.66
°
γ angle
18.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Ag3
Zn
4.00 · 57.1%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-13.7492
eV
Raw total energy
-13.7492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Zn2Ag Zn7Ag6

Computed at

2021-12-07 16:17:19

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: agm003258686).

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 agm003258686
data_agm003258686
_cell_length_a     12.82709
_cell_length_b     12.82709
_cell_length_c     12.82709
_cell_angle_alpha  166.66159
_cell_angle_beta   166.66159
_cell_angle_gamma  18.90645
_cell_volume       112.31742
_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 0.13819 0.13819 0.00000 1.00000
  Zn2 Zn 0.42781 0.42781 1.00000 1.00000
  Zn3 Zn 0.57219 0.57219 0.00000 1.00000
  Zn4 Zn 0.86181 0.86181 1.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.29064 0.29064 1.00000 1.00000
  Ag3 Ag 0.70936 0.70936 0.00000 1.00000
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