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ZnIn2Cu3

Alexandria ALEX

Alex-ID: agm042012259 · Space group: R-3m (#166)

Basic Information

Formula
ZnIn2Cu3
Alex-ID
agm042012259
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.44
ų
Cell a
5.0856
Å
Cell b
5.0856
Å
Cell c
5.0856
Å
α angle
61.16
°
β angle
61.16
°
γ angle
61.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIn2Cu3
Zn
1.00 · 16.7%
In
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-19.1169
eV
Raw total energy
-19.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zn8Cu5 Cu In

Computed at

2025-04-13 15:45:01

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: agm042012259).

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 agm042012259
data_agm042012259
_cell_length_a     5.08557
_cell_length_b     5.08557
_cell_length_c     5.08557
_cell_angle_alpha  61.16482
_cell_angle_beta   61.16482
_cell_angle_gamma  61.16482
_cell_volume       95.44173
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.37569 0.37569 0.37569 1.00000
  In2 In 0.62431 0.62431 0.62431 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
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