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Zn2Cu11

Alexandria ALEX

Alex-ID: agm017808134 · Space group: P-1 (#2)

Basic Information

Formula
Zn2Cu11
Alex-ID
agm017808134
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.12
ų
Cell a
4.4801
Å
Cell b
5.7128
Å
Cell c
6.8637
Å
α angle
94.80
°
β angle
108.05
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu11
Zn
2.00 · 15.4%
Cu
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-48.1877
eV
Raw total energy
-48.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_6_spg2

Decomposition

Zn8Cu5 Cu

Computed at

2025-03-02 09:06:15

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: agm017808134).

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 agm017808134
data_agm017808134
_cell_length_a     4.48010
_cell_length_b     5.71280
_cell_length_c     6.86369
_cell_angle_alpha  94.80060
_cell_angle_beta   108.05096
_cell_angle_gamma  104.58461
_cell_volume       159.12493
_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 0.34631 0.69199 0.23141 1.00000
  Zn2 Zn 0.65369 0.30801 0.76859 1.00000
  Cu1 Cu 0.18839 0.38192 0.46040 1.00000
  Cu2 Cu 0.81161 0.61808 0.53960 1.00000
  Cu3 Cu 0.96199 0.92511 0.30722 1.00000
  Cu4 Cu 0.03801 0.07489 0.69278 1.00000
  Cu5 Cu 0.42078 0.84400 0.61499 1.00000
  Cu6 Cu 0.73030 0.45978 0.15489 1.00000
  Cu7 Cu 0.26970 0.54022 0.84511 1.00000
  Cu8 Cu 0.57922 0.15600 0.38501 1.00000
  Cu9 Cu 0.50000 0.00000 0.00000 1.00000
  Cu10 Cu 0.11710 0.22885 0.07750 1.00000
  Cu11 Cu 0.88290 0.77115 0.92250 1.00000
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