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Zn4CuAg3

Alexandria ALEX

Alex-ID: agm005987487 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zn4CuAg3
Alex-ID
agm005987487
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
124.20
ų
Cell a
2.8890
Å
Cell b
2.8890
Å
Cell c
14.8806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4CuAg3
Zn
4.00 · 50.0%
Ag
3.00 · 37.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.0349
eV/atom
Corrected total energy
-18.1054
eV
Raw total energy
-18.1054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.8928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Zn7Ag6 Zn8Cu5 ZnAg2

Computed at

2023-09-24 02:01:32.868690

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: agm005987487).

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 agm005987487
data_agm005987487
_cell_length_a     2.88899
_cell_length_b     2.88899
_cell_length_c     14.88063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.19737
_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 0.89366 1.00000
  Zn2 Zn 0.00000 0.00000 0.10634 1.00000
  Zn3 Zn 0.00000 0.00000 0.36875 1.00000
  Zn4 Zn 0.00000 0.00000 0.63125 1.00000
  Ag1 Ag 0.50000 0.50000 0.23768 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.76232 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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