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Li3Ag2Ge

Alexandria ALEX

Alex-ID: agm005705584 · Space group: Cmmm (#65)

Basic Information

Formula
Li3Ag2Ge
Alex-ID
agm005705584
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.05
ų
Cell a
3.3064
Å
Cell b
4.3298
Å
Cell c
13.0657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ag2Ge
Li
6.00 · 50.0%
Ag
4.00 · 33.3%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-34.8144
eV
Raw total energy
-34.8144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_856_spg65

Decomposition

LiAg Li2AgGe

Computed at

2023-08-22 09:10:56.043247

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: agm005705584).

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 agm005705584
data_agm005705584
_cell_length_a     3.30638
_cell_length_b     4.32976
_cell_length_c     13.06571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.04639
_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 0.49998 0.50000 0.66123 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.49998 0.50000 0.33877 1.00000
  Li4 Li 0.50002 0.00000 0.16123 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Li6 Li 0.50002 0.00000 0.83877 1.00000
  Ag1 Ag 0.99999 0.00000 0.66722 1.00000
  Ag2 Ag 0.99999 0.00000 0.33278 1.00000
  Ag3 Ag 0.00001 0.50000 0.16722 1.00000
  Ag4 Ag 0.00001 0.50000 0.83278 1.00000
  Ge1 Ge 0.99998 0.50000 0.50000 1.00000
  Ge2 Ge 0.00002 0.00000 0.00000 1.00000
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