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Li(Ag3Ge)2

Alexandria ALEX

Alex-ID: agm005666735 · Space group: P-1 (#2)

Basic Information

Formula
Li(Ag3Ge)2
Alex-ID
agm005666735
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.79
ų
Cell a
4.9865
Å
Cell b
5.0933
Å
Cell c
6.5620
Å
α angle
82.83
°
β angle
75.50
°
γ angle
78.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ag3Ge)2
Li
1.00 · 11.1%
Ag
6.00 · 66.7%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-28.1769
eV
Raw total energy
-28.1769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1169_spg2

Decomposition

Li2AgGe Ge Ag

Computed at

2023-07-08 13:42:30.863820

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: agm005666735).

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 agm005666735
data_agm005666735
_cell_length_a     4.98651
_cell_length_b     5.09325
_cell_length_c     6.56198
_cell_angle_alpha  82.82684
_cell_angle_beta   75.49691
_cell_angle_gamma  78.84418
_cell_volume       157.78576
_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 0.50000 0.50000 1.00000
  Ag1 Ag 0.22483 0.95679 0.61408 1.00000
  Ag2 Ag 0.31724 0.16917 0.16852 1.00000
  Ag3 Ag 0.68276 0.83083 0.83148 1.00000
  Ag4 Ag 0.45394 0.39611 0.71690 1.00000
  Ag5 Ag 0.54606 0.60389 0.28310 1.00000
  Ag6 Ag 0.77517 0.04321 0.38592 1.00000
  Ge1 Ge 0.11237 0.71750 0.05509 1.00000
  Ge2 Ge 0.88763 0.28250 0.94491 1.00000
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