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ZnCu

Alexandria ALEX

Alex-ID: agm004445296 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
ZnCu
Alex-ID
agm004445296
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
450.28
ų
Cell a
7.7939
Å
Cell b
13.8968
Å
Cell c
4.1574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu
Zn
16.00 · 50.0%
Cu
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.0762
eV/atom
Corrected total energy
-84.5717
eV
Raw total energy
-84.5717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Zn8Cu5 Cu

Computed at

2022-05-30 03:41:33.593701

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: agm004445296).

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 agm004445296
data_agm004445296
_cell_length_a     7.79388
_cell_length_b     13.89681
_cell_length_c     4.15735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.28256
_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 0.66059 0.00000 0.00000 1.00000
  Zn2 Zn 0.33941 0.00000 0.00000 1.00000
  Zn3 Zn 0.58941 0.75000 0.25000 1.00000
  Zn4 Zn 0.91059 0.75000 0.25000 1.00000
  Zn5 Zn 0.66059 0.50000 0.50000 1.00000
  Zn6 Zn 0.33941 0.50000 0.50000 1.00000
  Zn7 Zn 0.58941 0.25000 0.75000 1.00000
  Zn8 Zn 0.91059 0.25000 0.75000 1.00000
  Zn9 Zn 0.16059 0.00000 0.50000 1.00000
  Zn10 Zn 0.83941 0.00000 0.50000 1.00000
  Zn11 Zn 0.08941 0.75000 0.75000 1.00000
  Zn12 Zn 0.41059 0.75000 0.75000 1.00000
  Zn13 Zn 0.16059 0.50000 0.00000 1.00000
  Zn14 Zn 0.83941 0.50000 0.00000 1.00000
  Zn15 Zn 0.08941 0.25000 0.25000 1.00000
  Zn16 Zn 0.41059 0.25000 0.25000 1.00000
  Cu1 Cu 0.00000 0.08621 0.00000 1.00000
  Cu2 Cu 0.00000 0.91379 0.00000 1.00000
  Cu3 Cu 0.25000 0.66379 0.25000 1.00000
  Cu4 Cu 0.25000 0.83621 0.25000 1.00000
  Cu5 Cu 0.00000 0.58621 0.50000 1.00000
  Cu6 Cu 0.00000 0.41379 0.50000 1.00000
  Cu7 Cu 0.25000 0.16379 0.75000 1.00000
  Cu8 Cu 0.25000 0.33621 0.75000 1.00000
  Cu9 Cu 0.50000 0.08621 0.50000 1.00000
  Cu10 Cu 0.50000 0.91379 0.50000 1.00000
  Cu11 Cu 0.75000 0.66379 0.75000 1.00000
  Cu12 Cu 0.75000 0.83621 0.75000 1.00000
  Cu13 Cu 0.50000 0.58621 0.00000 1.00000
  Cu14 Cu 0.50000 0.41379 0.00000 1.00000
  Cu15 Cu 0.75000 0.16379 0.25000 1.00000
  Cu16 Cu 0.75000 0.33621 0.25000 1.00000
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