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Ga4Cu8Si

Alexandria ALEX

Alex-ID: agm098097157 · Space group: P1 (#1)

Basic Information

Formula
Ga4Cu8Si
Alex-ID
agm098097157
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.86
ų
Cell a
4.4641
Å
Cell b
6.8718
Å
Cell c
7.1407
Å
α angle
54.74
°
β angle
87.47
°
γ angle
93.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Cu8Si
Ga
4.00 · 30.8%
Cu
8.00 · 61.5%
Si
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-50.5913
eV
Raw total energy
-50.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1225
eV
DOS at Fermi level
4.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_508_spg5

Decomposition

Ga4Cu9 Ga2Cu Si

Computed at

2025-06-18 22:22:27

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: agm098097157).

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 agm098097157
data_agm098097157
_cell_length_a     4.46406
_cell_length_b     6.87177
_cell_length_c     7.14069
_cell_angle_alpha  54.74285
_cell_angle_beta   87.47009
_cell_angle_gamma  93.04306
_cell_volume       177.86281
_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 0.03199 0.02364 0.13269 1.00000
  Ga2 Ga 0.86774 0.52683 0.96476 1.00000
  Ga3 Ga 0.95162 0.32655 0.69463 1.00000
  Ga4 Ga 0.99426 0.13973 0.45406 1.00000
  Cu1 Cu 0.34107 0.80703 0.70788 1.00000
  Cu2 Cu 0.42302 0.37463 0.85272 1.00000
  Cu3 Cu 0.34460 0.51396 0.14309 1.00000
  Cu4 Cu 0.34111 0.67819 0.40237 1.00000
  Cu5 Cu 0.47474 0.23421 0.57592 1.00000
  Cu6 Cu 0.82748 0.73950 0.54689 1.00000
  Cu7 Cu 0.83534 0.60488 0.26633 1.00000
  Cu8 Cu 0.52747 0.10760 0.28119 1.00000
  Si1 Si 0.53956 0.92325 0.97746 1.00000
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