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ZnGaCu4

Alexandria ALEX

Alex-ID: agm014030754 · Space group: C2/m (#12)

Basic Information

Formula
ZnGaCu4
Alex-ID
agm014030754
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.82
ų
Cell a
4.6346
Å
Cell b
4.6346
Å
Cell c
4.3831
Å
α angle
84.63
°
β angle
95.37
°
γ angle
56.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaCu4
Zn
1.00 · 16.7%
Ga
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.0329
eV/atom
Corrected total energy
-21.1448
eV
Raw total energy
-21.1448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_318_spg97

Decomposition

Zn8Cu5 Ga4Cu9 Cu

Computed at

2025-04-16 00:23:04

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: agm014030754).

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 agm014030754
data_agm014030754
_cell_length_a     4.63462
_cell_length_b     4.63462
_cell_length_c     4.38311
_cell_angle_alpha  84.62919
_cell_angle_beta   95.37081
_cell_angle_gamma  56.34875
_cell_volume       76.81562
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.33188 0.33188 0.00000 1.00000
  Cu2 Cu 0.66812 0.66812 0.00000 1.00000
  Cu3 Cu 0.83250 0.83250 0.50000 1.00000
  Cu4 Cu 0.16750 0.16750 0.50000 1.00000
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