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Zn(In2Cu)2

Alexandria ALEX

Alex-ID: agm096604320 · Space group: P2/m (#10)

Basic Information

Formula
Zn(In2Cu)2
Alex-ID
agm096604320
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
155.13
ų
Cell a
4.8930
Å
Cell b
4.3107
Å
Cell c
7.3551
Å
α angle
90.00
°
β angle
90.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(In2Cu)2
Zn
1.00 · 14.3%
In
4.00 · 57.1%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.1435
eV/atom
Corrected total energy
-19.6719
eV
Raw total energy
-19.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0864
eV
DOS at Fermi level
3.2106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Zn8Cu5 Cu In

Computed at

2025-04-10 17:17:00

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: agm096604320).

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 agm096604320
data_agm096604320
_cell_length_a     4.89302
_cell_length_b     4.31067
_cell_length_c     7.35506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.37162
_cell_angle_gamma  90.00000
_cell_volume       155.13135
_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 0.50000 0.00000 0.50000 1.00000
  In1 In 0.77270 0.50000 0.32154 1.00000
  In2 In 0.73415 0.00000 0.85541 1.00000
  In3 In 0.26585 0.00000 0.14459 1.00000
  In4 In 0.22730 0.50000 0.67846 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
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