Navigation

HEAS Data Platform · Materials Science Database

Zn2GaCu12

Alexandria ALEX

Alex-ID: agm005779606 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Zn2GaCu12
Alex-ID
agm005779606
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
414.31
ų
Cell a
4.8396
Å
Cell b
4.8396
Å
Cell c
17.6890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GaCu12
Zn
4.00 · 13.3%
Ga
2.00 · 6.7%
Cu
24.00 · 80.0%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
0.2094
eV/atom
Corrected total energy
-104.7268
eV
Raw total energy
-104.7268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Zn8Cu5 Ga4Cu9 Cu

Computed at

2023-07-16 17:24:36.757228

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: agm005779606).

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 agm005779606
data_agm005779606
_cell_length_a     4.83964
_cell_length_b     4.83964
_cell_length_c     17.68897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00034
_cell_volume       414.31353
_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 0.27699 1.00000
  Zn2 Zn 0.00000 0.50000 0.27699 1.00000
  Zn3 Zn 0.00000 0.50000 0.72301 1.00000
  Zn4 Zn 0.50000 0.00000 0.72301 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.79092 1.00000
  Cu2 Cu 0.00000 0.00000 0.79092 1.00000
  Cu3 Cu 0.74990 0.75010 0.89321 1.00000
  Cu4 Cu 0.24990 0.74990 0.89321 1.00000
  Cu5 Cu 0.00000 0.00000 0.34166 1.00000
  Cu6 Cu 0.25010 0.75010 0.10679 1.00000
  Cu7 Cu 0.82487 0.32487 0.56144 1.00000
  Cu8 Cu 0.50000 0.50000 0.34166 1.00000
  Cu9 Cu 0.25010 0.24990 0.89321 1.00000
  Cu10 Cu 0.75010 0.74990 0.10679 1.00000
  Cu11 Cu 0.32487 0.17513 0.56144 1.00000
  Cu12 Cu 0.67513 0.17513 0.43856 1.00000
  Cu13 Cu 0.00000 0.00000 0.65834 1.00000
  Cu14 Cu 0.17513 0.32487 0.43856 1.00000
  Cu15 Cu 0.24990 0.25010 0.10679 1.00000
  Cu16 Cu 0.82487 0.67513 0.43856 1.00000
  Cu17 Cu 0.67513 0.82487 0.56144 1.00000
  Cu18 Cu 0.00000 0.00000 0.20908 1.00000
  Cu19 Cu 0.17513 0.67513 0.56144 1.00000
  Cu20 Cu 0.50000 0.50000 0.65834 1.00000
  Cu21 Cu 0.75010 0.25010 0.89321 1.00000
  Cu22 Cu 0.50000 0.50000 0.20908 1.00000
  Cu23 Cu 0.32487 0.82487 0.43856 1.00000
  Cu24 Cu 0.74990 0.24990 0.10679 1.00000
Get direct link