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Al2Ge2Au

Alexandria ALEX

Alex-ID: agm002907923 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2Ge2Au
Alex-ID
agm002907923
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.81
ų
Cell a
4.3625
Å
Cell b
4.3625
Å
Cell c
5.9940
Å
α angle
68.66
°
β angle
68.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ge2Au
Ge
2.00 · 40.0%
Au
1.00 · 20.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4593
eV/atom
Formation energy
0.2079
eV/atom
Corrected total energy
-18.9636
eV
Raw total energy
-18.9636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Al2Au Ge

Computed at

2017-06-15 13:05:34

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: agm002907923).

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 agm002907923
data_agm002907923
_cell_length_a     4.36252
_cell_length_b     4.36252
_cell_length_c     5.99405
_cell_angle_alpha  68.65980
_cell_angle_beta   68.65980
_cell_angle_gamma  90.00000
_cell_volume       97.80993
_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
  Ge1 Ge 0.38409 0.38409 0.23182 1.00000
  Ge2 Ge 0.61591 0.61591 0.76818 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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