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Zn4Cu

Alexandria ALEX

Alex-ID: agm005415082 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Cu
Alex-ID
agm005415082
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.59
ų
Cell a
6.9380
Å
Cell b
6.9380
Å
Cell c
6.9380
Å
α angle
150.95
°
β angle
150.95
°
γ angle
41.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cu
Zn
4.00 · 80.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2560
eV/atom
Formation energy
0.2103
eV/atom
Corrected total energy
-8.2213
eV
Raw total energy
-8.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Zn15Cu Zn3Cu

Computed at

2023-03-17 14:59:23.854789

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: agm005415082).

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 agm005415082
data_agm005415082
_cell_length_a     6.93799
_cell_length_b     6.93799
_cell_length_c     6.93799
_cell_angle_alpha  150.94583
_cell_angle_beta   150.94583
_cell_angle_gamma  41.55477
_cell_volume       78.58546
_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 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Zn3 Zn 0.59379 0.59379 0.00000 1.00000
  Zn4 Zn 0.40621 0.40621 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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