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Li6AgGe

Alexandria ALEX

Alex-ID: agm003762080 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Li6AgGe
Alex-ID
agm003762080
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
131.13
ų
Cell a
4.6299
Å
Cell b
5.7153
Å
Cell c
5.7153
Å
α angle
119.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6AgGe
Li
6.00 · 75.0%
Ag
1.00 · 12.5%
Ge
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.2195
eV/atom
Corrected total energy
-20.7073
eV
Raw total energy
-20.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Li8Ag5 Li15Ge4 Li3Ag

Computed at

2022-04-20 03:14:06.100855

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: agm003762080).

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 agm003762080
data_agm003762080
_cell_length_a     4.62988
_cell_length_b     5.71529
_cell_length_c     5.71529
_cell_angle_alpha  119.88013
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.12947
_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 0.00000 0.10910 0.42873 1.00000
  Li2 Li 0.00000 0.57127 0.89090 1.00000
  Li3 Li 0.00000 0.57115 0.42885 1.00000
  Li4 Li 0.50000 0.41093 0.08128 1.00000
  Li5 Li 0.50000 0.91872 0.58907 1.00000
  Li6 Li 0.50000 0.91858 0.08142 1.00000
  Ag1 Ag 0.00000 0.08368 0.91632 1.00000
  Ge1 Ge 0.50000 0.41625 0.58375 1.00000
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