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GaCu4

Alexandria ALEX

Alex-ID: agm005415097 · Space group: R-3m (#166)

Basic Information

Formula
GaCu4
Alex-ID
agm005415097
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
64.13
ų
Cell a
10.3316
Å
Cell b
10.3316
Å
Cell c
10.3316
Å
α angle
14.97
°
β angle
14.97
°
γ angle
14.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu4
Ga
1.00 · 20.0%
Cu
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-19.1366
eV
Raw total energy
-19.1366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_321_spg166

Decomposition

Ga4Cu9 Cu

Computed at

2023-03-17 13:30:12.447161

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: agm005415097).

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 agm005415097
data_agm005415097
_cell_length_a     10.33157
_cell_length_b     10.33157
_cell_length_c     10.33157
_cell_angle_alpha  14.97470
_cell_angle_beta   14.97470
_cell_angle_gamma  14.97470
_cell_volume       64.12903
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.40176 0.40176 0.40176 1.00000
  Cu2 Cu 0.80060 0.80060 0.80060 1.00000
  Cu3 Cu 0.19940 0.19940 0.19940 1.00000
  Cu4 Cu 0.59824 0.59824 0.59824 1.00000
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