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GaCu2

Alexandria ALEX

Alex-ID: agm010167784 · Space group: C2/m (#12)

Basic Information

Formula
GaCu2
Alex-ID
agm010167784
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.75
ų
Cell a
5.0557
Å
Cell b
5.0557
Å
Cell c
6.8707
Å
α angle
63.06
°
β angle
116.94
°
γ angle
149.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu2
Ga
2.00 · 33.3%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-22.8324
eV
Raw total energy
-22.8324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1048
eV
DOS at Fermi level
1.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_910_spg2

Decomposition

Ga4Cu9 Ga2Cu

Computed at

2025-04-15 00:17:29

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: agm010167784).

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 agm010167784
data_agm010167784
_cell_length_a     5.05567
_cell_length_b     5.05567
_cell_length_c     6.87071
_cell_angle_alpha  63.05824
_cell_angle_beta   116.94176
_cell_angle_gamma  149.03221
_cell_volume       79.75341
_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
  Ga1 Ga 0.57923 0.42077 0.29653 1.00000
  Ga2 Ga 0.42077 0.57923 0.70347 1.00000
  Cu1 Cu 0.13769 0.86231 0.65139 1.00000
  Cu2 Cu 0.86231 0.13769 0.34861 1.00000
  Cu3 Cu 0.14854 0.85146 0.03292 1.00000
  Cu4 Cu 0.85146 0.14854 0.96708 1.00000
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