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GaCu6

Alexandria ALEX

Alex-ID: agm010151561 · Space group: R-3 (#148)

Basic Information

Formula
GaCu6
Alex-ID
agm010151561
Elements
2
Sites
7
Space group
R-3 (#148)
Crystal system
trigonal
Volume
86.50
ų
Cell a
4.4930
Å
Cell b
4.4930
Å
Cell c
4.4930
Å
α angle
99.49
°
β angle
99.49
°
γ angle
99.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu6
Ga
1.00 · 14.3%
Cu
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-27.9759
eV
Raw total energy
-27.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Ga4Cu9 Cu

Computed at

2024-04-21 17:27:54.430811

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: agm010151561).

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 agm010151561
data_agm010151561
_cell_length_a     4.49296
_cell_length_b     4.49296
_cell_length_c     4.49296
_cell_angle_alpha  99.48509
_cell_angle_beta   99.48509
_cell_angle_gamma  99.48509
_cell_volume       86.50035
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.07325 0.64611 0.78862 1.00000
  Cu2 Cu 0.64611 0.78862 0.07325 1.00000
  Cu3 Cu 0.21138 0.92675 0.35389 1.00000
  Cu4 Cu 0.78862 0.07325 0.64611 1.00000
  Cu5 Cu 0.35389 0.21138 0.92675 1.00000
  Cu6 Cu 0.92675 0.35389 0.21138 1.00000
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