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GaCu5Ge

Alexandria ALEX

Alex-ID: agm005751732 · Space group: Cmmm (#65)

Basic Information

Formula
GaCu5Ge
Alex-ID
agm005751732
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.42
ų
Cell a
4.5446
Å
Cell b
4.5446
Å
Cell c
5.1237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu5Ge
Ga
1.00 · 14.3%
Cu
5.00 · 71.4%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
0.0756
eV/atom
Corrected total energy
-27.9173
eV
Raw total energy
-27.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
2.6161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

Ga4Cu9 Cu Ge

Computed at

2023-07-14 00:55:42.932662

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: agm005751732).

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 agm005751732
data_agm005751732
_cell_length_a     4.54464
_cell_length_b     4.54464
_cell_length_c     5.12367
_cell_angle_alpha  90.00077
_cell_angle_beta   90.00141
_cell_angle_gamma  112.99096
_cell_volume       97.41722
_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 0.50000 0.99999 0.24641 1.00000
  Cu2 Cu 0.99997 0.50000 0.24641 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Cu4 Cu 0.00003 0.50000 0.75359 1.00000
  Cu5 Cu 0.50001 0.00002 0.75359 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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