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ZnGa2Cu7Sb2

Alexandria ALEX

Alex-ID: agm004592736 · Space group: C2/m (#12)

Basic Information

Formula
ZnGa2Cu7Sb2
Alex-ID
agm004592736
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.78
ų
Cell a
3.6993
Å
Cell b
3.6993
Å
Cell c
14.0040
Å
α angle
84.35
°
β angle
84.35
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2Cu7Sb2
Zn
1.00 · 8.3%
Ga
2.00 · 16.7%
Cu
7.00 · 58.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
0.1174
eV/atom
Corrected total energy
-43.2926
eV
Raw total energy
-43.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Zn8Cu5 GaSb Cu

Computed at

2022-06-25 11:05:26.797467

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: agm004592736).

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 agm004592736
data_agm004592736
_cell_length_a     3.69926
_cell_length_b     3.69926
_cell_length_c     14.00404
_cell_angle_alpha  84.35233
_cell_angle_beta   84.35233
_cell_angle_gamma  89.69246
_cell_volume       189.78090
_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
  Ga1 Ga 0.60510 0.60510 0.73814 1.00000
  Ga2 Ga 0.39490 0.39490 0.26186 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.31492 0.31492 0.44526 1.00000
  Cu3 Cu 0.68508 0.68508 0.55474 1.00000
  Cu4 Cu 0.94951 0.45015 0.13264 1.00000
  Cu5 Cu 0.45015 0.94951 0.13264 1.00000
  Cu6 Cu 0.54985 0.05049 0.86736 1.00000
  Cu7 Cu 0.05049 0.54985 0.86736 1.00000
  Sb1 Sb 0.84254 0.84254 0.36877 1.00000
  Sb2 Sb 0.15746 0.15746 0.63123 1.00000
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