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Li4Ag4Ge3

Alexandria ALEX

Alex-ID: agm005693391 · Space group: Immm (#71)

Basic Information

Formula
Li4Ag4Ge3
Alex-ID
agm005693391
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
184.82
ų
Cell a
2.9402
Å
Cell b
4.4400
Å
Cell c
14.4017
Å
α angle
81.19
°
β angle
84.22
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ag4Ge3
Li
4.00 · 36.4%
Ag
4.00 · 36.4%
Ge
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-35.0325
eV
Raw total energy
-35.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
3.3931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Li2AgGe Ge Ag

Computed at

2023-07-02 01:13:01.469985

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: agm005693391).

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 agm005693391
data_agm005693391
_cell_length_a     2.94021
_cell_length_b     4.43998
_cell_length_c     14.40168
_cell_angle_alpha  81.18643
_cell_angle_beta   84.21900
_cell_angle_gamma  90.03083
_cell_volume       184.81734
_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 0.55158 0.55039 0.89889 1.00000
  Li2 Li 0.44838 0.44958 0.10111 1.00000
  Li3 Li 0.32417 0.82462 0.35229 1.00000
  Li4 Li 0.67580 0.17536 0.64771 1.00000
  Ag1 Ag 0.09321 0.09110 0.81519 1.00000
  Ag2 Ag 0.26944 0.27003 0.46023 1.00000
  Ag3 Ag 0.73054 0.72995 0.53977 1.00000
  Ag4 Ag 0.90675 0.90888 0.18482 1.00000
  Ge1 Ge 0.14371 0.64249 0.71240 1.00000
  Ge2 Ge 0.85627 0.35748 0.28760 1.00000
  Ge3 Ge 1.00000 0.99997 0.99999 1.00000
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