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Zn4Cu2Ag5

Alexandria ALEX

Alex-ID: agm005675099 · Space group: C2/m (#12)

Basic Information

Formula
Zn4Cu2Ag5
Alex-ID
agm005675099
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.28
ų
Cell a
3.6221
Å
Cell b
10.4839
Å
Cell c
5.0209
Å
α angle
77.91
°
β angle
111.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cu2Ag5
Zn
4.00 · 36.4%
Cu
2.00 · 18.2%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-27.5079
eV
Raw total energy
-27.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_402_spg12

Decomposition

Zn8Cu5 Cu ZnAg2

Computed at

2023-06-21 12:51:20.872973

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: agm005675099).

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 agm005675099
data_agm005675099
_cell_length_a     3.62207
_cell_length_b     10.48387
_cell_length_c     5.02089
_cell_angle_alpha  77.90784
_cell_angle_beta   111.14318
_cell_angle_gamma  90.00000
_cell_volume       173.28160
_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 0.30421 0.28426 0.60843 1.00000
  Zn2 Zn 0.96113 0.80671 0.92227 1.00000
  Zn3 Zn 0.69579 0.71574 0.39157 1.00000
  Zn4 Zn 0.03887 0.19329 0.07773 1.00000
  Cu1 Cu 0.58828 0.36012 0.17656 1.00000
  Cu2 Cu 0.41172 0.63988 0.82344 1.00000
  Ag1 Ag 0.86855 0.45319 0.73711 1.00000
  Ag2 Ag 0.13145 0.54681 0.26289 1.00000
  Ag3 Ag 0.76510 0.10426 0.53021 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.23490 0.89574 0.46979 1.00000
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