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Zn3CuAg

Alexandria ALEX

Alex-ID: agm005756701 · Space group: Pnma (#62)

Basic Information

Formula
Zn3CuAg
Alex-ID
agm005756701
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
294.51
ų
Cell a
3.8906
Å
Cell b
5.5023
Å
Cell c
13.7575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3CuAg
Zn
12.00 · 60.0%
Cu
4.00 · 20.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.0081
eV/atom
Corrected total energy
-43.5461
eV
Raw total energy
-43.5461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
4.9968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5368_spg62

Decomposition

Zn7Ag6 Zn35Cu17 Zn8Cu5

Computed at

2023-07-03 18:11:18.265045

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: agm005756701).

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 agm005756701
data_agm005756701
_cell_length_a     3.89064
_cell_length_b     5.50226
_cell_length_c     13.75746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.51025
_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 0.75000 0.36185 0.25413 1.00000
  Zn2 Zn 0.25000 0.64293 0.95346 1.00000
  Zn3 Zn 0.25000 0.10374 0.14098 1.00000
  Zn4 Zn 0.25000 0.60374 0.35902 1.00000
  Zn5 Zn 0.25000 0.14293 0.54654 1.00000
  Zn6 Zn 0.75000 0.39626 0.64098 1.00000
  Zn7 Zn 0.25000 0.13815 0.75413 1.00000
  Zn8 Zn 0.75000 0.89626 0.85902 1.00000
  Zn9 Zn 0.75000 0.35707 0.04654 1.00000
  Zn10 Zn 0.75000 0.86185 0.24587 1.00000
  Zn11 Zn 0.75000 0.85707 0.45346 1.00000
  Zn12 Zn 0.25000 0.63815 0.74587 1.00000
  Cu1 Cu 0.25000 0.62323 0.54677 1.00000
  Cu2 Cu 0.75000 0.37677 0.45323 1.00000
  Cu3 Cu 0.75000 0.87677 0.04677 1.00000
  Cu4 Cu 0.25000 0.12323 0.95323 1.00000
  Ag1 Ag 0.25000 0.10564 0.34885 1.00000
  Ag2 Ag 0.75000 0.89436 0.65115 1.00000
  Ag3 Ag 0.75000 0.39436 0.84885 1.00000
  Ag4 Ag 0.25000 0.60564 0.15115 1.00000
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