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LiGeAu6

Alexandria ALEX

Alex-ID: agm005752712 · Space group: I4/mmm (#139)

Basic Information

Formula
LiGeAu6
Alex-ID
agm005752712
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.51
ų
Cell a
8.1363
Å
Cell b
8.1363
Å
Cell c
8.1363
Å
α angle
149.48
°
β angle
149.48
°
γ angle
43.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGeAu6
Li
1.00 · 12.5%
Ge
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.1408
eV/atom
Corrected total energy
-27.3221
eV
Raw total energy
-27.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

LiAu5 Au Ge

Computed at

2023-07-30 13:56:34.231814

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: agm005752712).

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 agm005752712
data_agm005752712
_cell_length_a     8.13633
_cell_length_b     8.13633
_cell_length_c     8.13633
_cell_angle_alpha  149.48207
_cell_angle_beta   149.48207
_cell_angle_gamma  43.70220
_cell_volume       138.50941
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25054 0.25054 0.00000 1.00000
  Au2 Au 0.88436 0.38436 0.50000 1.00000
  Au3 Au 0.38436 0.88436 0.50000 1.00000
  Au4 Au 0.11564 0.61564 0.50000 1.00000
  Au5 Au 0.74946 0.74946 0.00000 1.00000
  Au6 Au 0.61564 0.11564 0.50000 1.00000
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