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Li2GeAu5

Alexandria ALEX

Alex-ID: agm005966437 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li2GeAu5
Alex-ID
agm005966437
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
269.08
ų
Cell a
4.2824
Å
Cell b
5.5885
Å
Cell c
11.2434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GeAu5
Li
4.00 · 25.0%
Ge
2.00 · 12.5%
Au
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.3296
eV/atom
Corrected total energy
-54.9370
eV
Raw total energy
-54.9370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Li2GeAu3 LiAu3 Ge

Computed at

2023-08-27 14:27:06

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: agm005966437).

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 agm005966437
data_agm005966437
_cell_length_a     4.28242
_cell_length_b     5.58848
_cell_length_c     11.24338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.07888
_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 0.29720 0.36408 1.00000
  Li2 Li 0.50000 0.70280 0.63592 1.00000
  Li3 Li 0.50000 0.20280 0.86408 1.00000
  Li4 Li 0.50000 0.79720 0.13592 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.28993 0.11399 1.00000
  Au2 Au 0.50000 0.71007 0.88601 1.00000
  Au3 Au 0.50000 0.78993 0.38601 1.00000
  Au4 Au 0.50000 0.21007 0.61399 1.00000
  Au5 Au 0.00000 0.95180 0.74499 1.00000
  Au6 Au 0.00000 0.04820 0.25501 1.00000
  Au7 Au 0.00000 0.45180 0.75501 1.00000
  Au8 Au 0.00000 0.54820 0.24499 1.00000
  Au9 Au 0.00000 0.50000 0.50000 1.00000
  Au10 Au 0.00000 0.00000 0.00000 1.00000
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