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AlGa2Cu5

Alexandria ALEX

Alex-ID: agm005963322 · Space group: I4/mmm (#139)

Basic Information

Formula
AlGa2Cu5
Alex-ID
agm005963322
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.95
ų
Cell a
3.8740
Å
Cell b
3.8740
Å
Cell c
7.5107
Å
α angle
104.95
°
β angle
104.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa2Cu5
Al
1.00 · 12.5%
Ga
2.00 · 25.0%
Cu
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-31.0313
eV
Raw total energy
-31.0313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
2.9666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Ga4Cu9 Al4Cu9 Ga2Cu

Computed at

2023-09-06 08:52:11

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: agm005963322).

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 agm005963322
data_agm005963322
_cell_length_a     3.87396
_cell_length_b     3.87396
_cell_length_c     7.51070
_cell_angle_alpha  104.94528
_cell_angle_beta   104.94527
_cell_angle_gamma  89.99999
_cell_volume       104.95318
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.74890 0.74890 0.49780 1.00000
  Ga2 Ga 0.25110 0.25110 0.50220 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.87680 0.37680 0.75359 1.00000
  Cu3 Cu 0.37680 0.87680 0.75359 1.00000
  Cu4 Cu 0.12320 0.62320 0.24641 1.00000
  Cu5 Cu 0.62320 0.12320 0.24641 1.00000
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