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Ag6GeAu8

Alexandria ALEX

Alex-ID: agm072137406 · Space group: R-3 (#148)

Basic Information

Formula
Ag6GeAu8
Alex-ID
agm072137406
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
282.74
ų
Cell a
6.7971
Å
Cell b
6.7971
Å
Cell c
6.7971
Å
α angle
73.83
°
β angle
73.83
°
γ angle
73.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6GeAu8
Ag
6.00 · 40.0%
Ge
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-47.1049
eV
Raw total energy
-47.1049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0602
eV
DOS at Fermi level
6.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

AgAu6 Ge AgAu

Computed at

2024-10-06 07:40:58.921681

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: agm072137406).

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 agm072137406
data_agm072137406
_cell_length_a     6.79711
_cell_length_b     6.79711
_cell_length_c     6.79711
_cell_angle_alpha  73.83454
_cell_angle_beta   73.83454
_cell_angle_gamma  73.83454
_cell_volume       282.73605
_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
  Ag1 Ag 0.81155 0.55987 0.39457 1.00000
  Ag2 Ag 0.55987 0.39457 0.81155 1.00000
  Ag3 Ag 0.39457 0.81155 0.55987 1.00000
  Ag4 Ag 0.18845 0.44013 0.60543 1.00000
  Ag5 Ag 0.44013 0.60543 0.18845 1.00000
  Ag6 Ag 0.60543 0.18845 0.44013 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.76131 0.76131 0.76131 1.00000
  Au2 Au 0.23869 0.23869 0.23869 1.00000
  Au3 Au 0.14762 0.62562 0.94858 1.00000
  Au4 Au 0.62562 0.94858 0.14762 1.00000
  Au5 Au 0.94858 0.14762 0.62562 1.00000
  Au6 Au 0.85238 0.37438 0.05142 1.00000
  Au7 Au 0.37438 0.05142 0.85238 1.00000
  Au8 Au 0.05142 0.85238 0.37438 1.00000
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