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Zn3(GaCu2)2

Alexandria ALEX

Alex-ID: agm005633892 · Space group: R-3m (#166)

Basic Information

Formula
Zn3(GaCu2)2
Alex-ID
agm005633892
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.37
ų
Cell a
4.1599
Å
Cell b
4.1819
Å
Cell c
8.8337
Å
α angle
103.54
°
β angle
90.00
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(GaCu2)2
Zn
3.00 · 33.3%
Ga
2.00 · 22.2%
Cu
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.0519
eV/atom
Corrected total energy
-27.0005
eV
Raw total energy
-27.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
2.2420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_786_spg166

Decomposition

Zn(GaCu)2 Zn8Cu5 Ga4Cu9

Computed at

2023-06-27 00:00:21.303118

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: agm005633892).

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 agm005633892
data_agm005633892
_cell_length_a     4.15985
_cell_length_b     4.18194
_cell_length_c     8.83365
_cell_angle_alpha  103.54278
_cell_angle_beta   90.00093
_cell_angle_gamma  119.82475
_cell_volume       128.36961
_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 0.59866 0.19733 0.80191 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.40134 0.80267 0.19809 1.00000
  Ga1 Ga 0.80685 0.61370 0.41195 1.00000
  Ga2 Ga 0.19315 0.38630 0.58805 1.00000
  Cu1 Cu 0.70602 0.41204 0.11438 1.00000
  Cu2 Cu 0.29398 0.58796 0.88562 1.00000
  Cu3 Cu 0.89798 0.79596 0.70263 1.00000
  Cu4 Cu 0.10202 0.20404 0.29737 1.00000
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