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Ga2Ge2Au5

Alexandria ALEX

Alex-ID: agm005565166 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Ge2Au5
Alex-ID
agm005565166
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.51
ų
Cell a
4.1728
Å
Cell b
7.5001
Å
Cell c
8.4443
Å
α angle
130.35
°
β angle
90.00
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ge2Au5
Ga
2.00 · 22.2%
Ge
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.0636
eV/atom
Corrected total energy
-32.2528
eV
Raw total energy
-32.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

GaAu2 Au Ge

Computed at

2023-06-02 19:15:19.699203

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: agm005565166).

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 agm005565166
data_agm005565166
_cell_length_a     4.17284
_cell_length_b     7.50012
_cell_length_c     8.44431
_cell_angle_alpha  130.34783
_cell_angle_beta   89.99953
_cell_angle_gamma  106.15681
_cell_volume       187.51032
_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 0.34771 0.69541 0.71493 1.00000
  Ga2 Ga 0.65229 0.30459 0.28507 1.00000
  Ge1 Ge 0.15446 0.30892 0.78579 1.00000
  Ge2 Ge 0.84554 0.69108 0.21421 1.00000
  Au1 Au 0.40223 0.80447 0.10813 1.00000
  Au2 Au 0.59777 0.19553 0.89187 1.00000
  Au3 Au 0.10478 0.20953 0.43024 1.00000
  Au4 Au 0.89522 0.79047 0.56976 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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