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Ga4Cu9

Alexandria ALEX

Alex-ID: agm005248975 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Ga4Cu9
Alex-ID
agm005248975
Elements
2
Sites
52
Space group
P-43m (#215)
Crystal system
cubic
Volume
675.42
ų
Cell a
8.7739
Å
Cell b
8.7739
Å
Cell c
8.7739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Cu9
Ga
16.00 · 30.8%
Cu
36.00 · 69.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-201.7683
eV
Raw total energy
-201.7682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9_1_spg215

Decomposition

Ga4Cu9

Computed at

2022-12-16 02:54:40.485782

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: agm005248975).

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 agm005248975
data_agm005248975
_cell_length_a     8.77387
_cell_length_b     8.77387
_cell_length_c     8.77387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       675.41942
_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 0.87686 0.87686 0.12314 1.00000
  Ga2 Ga 0.87686 0.12314 0.87686 1.00000
  Ga3 Ga 0.12314 0.87686 0.87686 1.00000
  Ga4 Ga 0.12314 0.12314 0.12314 1.00000
  Ga5 Ga 0.46577 0.19111 0.80889 1.00000
  Ga6 Ga 0.19111 0.19111 0.53423 1.00000
  Ga7 Ga 0.19111 0.46577 0.80889 1.00000
  Ga8 Ga 0.46577 0.80889 0.19111 1.00000
  Ga9 Ga 0.19111 0.80889 0.46577 1.00000
  Ga10 Ga 0.19111 0.53423 0.19111 1.00000
  Ga11 Ga 0.53423 0.19111 0.19111 1.00000
  Ga12 Ga 0.80889 0.19111 0.46577 1.00000
  Ga13 Ga 0.80889 0.46577 0.19111 1.00000
  Ga14 Ga 0.53423 0.80889 0.80889 1.00000
  Ga15 Ga 0.80889 0.80889 0.53423 1.00000
  Ga16 Ga 0.80889 0.53423 0.80889 1.00000
  Cu1 Cu 0.16999 0.16999 0.83001 1.00000
  Cu2 Cu 0.16999 0.83001 0.16999 1.00000
  Cu3 Cu 0.83001 0.16999 0.16999 1.00000
  Cu4 Cu 0.83001 0.83001 0.83001 1.00000
  Cu5 Cu 0.39543 0.39543 0.60457 1.00000
  Cu6 Cu 0.39543 0.60457 0.39543 1.00000
  Cu7 Cu 0.60457 0.39543 0.39543 1.00000
  Cu8 Cu 0.60457 0.60457 0.60457 1.00000
  Cu9 Cu 0.67440 0.67440 0.32560 1.00000
  Cu10 Cu 0.67440 0.32560 0.67440 1.00000
  Cu11 Cu 0.32560 0.67440 0.67440 1.00000
  Cu12 Cu 0.32560 0.32560 0.32560 1.00000
  Cu13 Cu 0.00000 0.00000 0.35576 1.00000
  Cu14 Cu 0.00000 0.64424 0.00000 1.00000
  Cu15 Cu 0.64424 0.00000 0.00000 1.00000
  Cu16 Cu 0.00000 0.00000 0.64424 1.00000
  Cu17 Cu 0.00000 0.35576 0.00000 1.00000
  Cu18 Cu 0.35576 0.00000 0.00000 1.00000
  Cu19 Cu 0.50000 0.50000 0.85591 1.00000
  Cu20 Cu 0.50000 0.14409 0.50000 1.00000
  Cu21 Cu 0.14409 0.50000 0.50000 1.00000
  Cu22 Cu 0.50000 0.50000 0.14409 1.00000
  Cu23 Cu 0.50000 0.85591 0.50000 1.00000
  Cu24 Cu 0.85591 0.50000 0.50000 1.00000
  Cu25 Cu 0.97054 0.68337 0.31663 1.00000
  Cu26 Cu 0.68337 0.68337 0.02946 1.00000
  Cu27 Cu 0.68337 0.97054 0.31663 1.00000
  Cu28 Cu 0.97054 0.31663 0.68337 1.00000
  Cu29 Cu 0.68337 0.31663 0.97054 1.00000
  Cu30 Cu 0.68337 0.02946 0.68337 1.00000
  Cu31 Cu 0.02946 0.68337 0.68337 1.00000
  Cu32 Cu 0.31663 0.68337 0.97054 1.00000
  Cu33 Cu 0.31663 0.97054 0.68337 1.00000
  Cu34 Cu 0.02946 0.31663 0.31663 1.00000
  Cu35 Cu 0.31663 0.31663 0.02946 1.00000
  Cu36 Cu 0.31663 0.02946 0.31663 1.00000
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