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ZnCu2

Alexandria ALEX

Alex-ID: agm002146014 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZnCu2
Alex-ID
agm002146014
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
160.44
ų
Cell a
4.9228
Å
Cell b
4.9228
Å
Cell c
7.6448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2
Zn
4.00 · 33.3%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.0765
eV/atom
Corrected total energy
-37.4744
eV
Raw total energy
-37.4744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Zn8Cu5 Cu

Computed at

2018-06-11 21:47:25

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: agm002146014).

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 agm002146014
data_agm002146014
_cell_length_a     4.92278
_cell_length_b     4.92278
_cell_length_c     7.64480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.44176
_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 0.66667 0.33333 0.56094 1.00000
  Zn2 Zn 0.33333 0.66667 0.06094 1.00000
  Zn3 Zn 0.33333 0.66667 0.43906 1.00000
  Zn4 Zn 0.66667 0.33333 0.93906 1.00000
  Cu1 Cu 0.82880 0.17120 0.25000 1.00000
  Cu2 Cu 0.17120 0.34240 0.75000 1.00000
  Cu3 Cu 0.65760 0.82880 0.75000 1.00000
  Cu4 Cu 0.34240 0.17120 0.25000 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Cu6 Cu 0.00000 0.00000 0.50000 1.00000
  Cu7 Cu 0.17120 0.82880 0.75000 1.00000
  Cu8 Cu 0.82880 0.65760 0.25000 1.00000
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