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Zn6CuAg2

Alexandria ALEX

Alex-ID: agm005680321 · Space group: C2/c (#15)

Basic Information

Formula
Zn6CuAg2
Alex-ID
agm005680321
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.63
ų
Cell a
4.7770
Å
Cell b
8.5625
Å
Cell c
8.5625
Å
α angle
76.54
°
β angle
63.80
°
γ angle
63.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6CuAg2
Zn
12.00 · 66.7%
Cu
2.00 · 11.1%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-34.9780
eV
Raw total energy
-34.9780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1450_spg15

Decomposition

Zn7Ag6 Zn35Cu17 Zn2Ag

Computed at

2023-07-07 00:25:24.131740

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: agm005680321).

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 agm005680321
data_agm005680321
_cell_length_a     4.77698
_cell_length_b     8.56249
_cell_length_c     8.56246
_cell_angle_alpha  76.54254
_cell_angle_beta   63.79678
_cell_angle_gamma  63.79687
_cell_volume       281.63417
_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 0.31089 0.80359 0.38102 1.00000
  Zn2 Zn 0.18911 0.61898 0.19641 1.00000
  Zn3 Zn 0.68911 0.19641 0.61898 1.00000
  Zn4 Zn 0.81089 0.38102 0.80359 1.00000
  Zn5 Zn 0.73972 0.97105 0.32052 1.00000
  Zn6 Zn 0.76028 0.67948 0.02895 1.00000
  Zn7 Zn 0.26028 0.02895 0.67948 1.00000
  Zn8 Zn 0.23972 0.32052 0.97105 1.00000
  Zn9 Zn 0.32414 0.73086 0.87257 1.00000
  Zn10 Zn 0.17586 0.12743 0.26914 1.00000
  Zn11 Zn 0.67586 0.26914 0.12743 1.00000
  Zn12 Zn 0.82414 0.87257 0.73086 1.00000
  Cu1 Cu 0.25000 0.96750 0.03250 1.00000
  Cu2 Cu 0.75000 0.03250 0.96750 1.00000
  Ag1 Ag 0.26929 0.53362 0.68521 1.00000
  Ag2 Ag 0.23071 0.31480 0.46638 1.00000
  Ag3 Ag 0.73071 0.46638 0.31479 1.00000
  Ag4 Ag 0.76929 0.68520 0.53362 1.00000
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