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Ga5Cu

Alexandria ALEX

Alex-ID: agm010146953 · Space group: Pmma (#51)

Basic Information

Formula
Ga5Cu
Alex-ID
agm010146953
Elements
2
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
212.27
ų
Cell a
3.9541
Å
Cell b
6.5143
Å
Cell c
8.2408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5Cu
Ga
10.00 · 83.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-38.5423
eV
Raw total energy
-38.5423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
3.1530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_497_spg51

Decomposition

Ga2Cu Ga

Computed at

2024-05-11 05:03:49.791969

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: agm010146953).

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 agm010146953
data_agm010146953
_cell_length_a     3.95413
_cell_length_b     6.51432
_cell_length_c     8.24082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.27092
_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 0.50000 0.40274 0.75000 1.00000
  Ga2 Ga 0.50000 0.59726 0.25000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.00000 0.09762 0.75000 1.00000
  Ga6 Ga 0.00000 0.90238 0.25000 1.00000
  Ga7 Ga 0.00000 0.68651 0.55781 1.00000
  Ga8 Ga 0.00000 0.31349 0.44219 1.00000
  Ga9 Ga 0.00000 0.68651 0.94219 1.00000
  Ga10 Ga 0.00000 0.31349 0.05781 1.00000
  Cu1 Cu 0.50000 0.78893 0.75000 1.00000
  Cu2 Cu 0.50000 0.21107 0.25000 1.00000
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