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GaCu4

Alexandria ALEX

Alex-ID: agm005543978 · Space group: Imma (#74)

Basic Information

Formula
GaCu4
Alex-ID
agm005543978
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
126.37
ų
Cell a
3.9929
Å
Cell b
5.0571
Å
Cell c
7.0388
Å
α angle
111.05
°
β angle
106.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu4
Ga
2.00 · 20.0%
Cu
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-39.2817
eV
Raw total energy
-39.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
2.6448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Ga4Cu9 Cu

Computed at

2023-05-28 23:06:58.403128

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: agm005543978).

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 agm005543978
data_agm005543978
_cell_length_a     3.99287
_cell_length_b     5.05709
_cell_length_c     7.03884
_cell_angle_alpha  111.05275
_cell_angle_beta   106.47704
_cell_angle_gamma  90.00000
_cell_volume       126.36871
_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 0.89127 0.14127 0.78254 1.00000
  Ga2 Ga 0.10873 0.85873 0.21746 1.00000
  Cu1 Cu 0.10565 0.35565 0.21130 1.00000
  Cu2 Cu 0.89435 0.64435 0.78870 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Cu5 Cu 0.69584 0.20114 0.39169 1.00000
  Cu6 Cu 0.30416 0.79886 0.60831 1.00000
  Cu7 Cu 0.30416 0.30946 0.60831 1.00000
  Cu8 Cu 0.69584 0.69054 0.39169 1.00000
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