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Li3GeAu

Alexandria ALEX

Alex-ID: agm003721152 · Space group: Imma (#74)

Basic Information

Formula
Li3GeAu
Alex-ID
agm003721152
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
186.62
ų
Cell a
6.4669
Å
Cell b
6.4669
Å
Cell c
6.4669
Å
α angle
88.14
°
β angle
117.22
°
γ angle
125.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3GeAu
Li
6.00 · 60.0%
Ge
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.2737
eV/atom
Corrected total energy
-30.0090
eV
Raw total energy
-30.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
3.5296
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_1267_spg71

Decomposition

Li5Au3 Li2GeAu Li8Ge3

Computed at

2022-04-16 02:20:49.377749

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: agm003721152).

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 agm003721152
data_agm003721152
_cell_length_a     6.46692
_cell_length_b     6.46692
_cell_length_c     6.46692
_cell_angle_alpha  88.14317
_cell_angle_beta   117.21517
_cell_angle_gamma  125.10444
_cell_volume       186.61964
_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 0.03221 0.25411 0.72233 1.00000
  Li2 Li 0.03221 0.80987 0.27809 1.00000
  Li3 Li 0.53178 0.75411 0.72191 1.00000
  Li4 Li 0.09385 0.28164 0.31221 1.00000
  Li5 Li 0.53178 0.30987 0.27767 1.00000
  Li6 Li 0.96942 0.78164 0.68779 1.00000
  Ge1 Ge 0.59123 0.78134 0.30989 1.00000
  Ge2 Ge 0.47145 0.28134 0.69011 1.00000
  Au1 Au 0.53146 0.03133 0.00014 1.00000
  Au2 Au 0.03119 0.53133 0.99987 1.00000
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