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Li5In2Ge

Alexandria ALEX

Alex-ID: agm005961168 · Space group: I4/mmm (#139)

Basic Information

Formula
Li5In2Ge
Alex-ID
agm005961168
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.12
ų
Cell a
4.5515
Å
Cell b
4.5515
Å
Cell c
7.4469
Å
α angle
107.79
°
β angle
107.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5In2Ge
Li
5.00 · 62.5%
In
2.00 · 25.0%
Ge
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-22.0102
eV
Raw total energy
-22.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Li8Ge3 LiIn Li3In2

Computed at

2023-08-28 08:44:00

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: agm005961168).

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 agm005961168
data_agm005961168
_cell_length_a     4.55155
_cell_length_b     4.55155
_cell_length_c     7.44693
_cell_angle_alpha  107.79418
_cell_angle_beta   107.79418
_cell_angle_gamma  90.00005
_cell_volume       139.12295
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.61034 0.11034 0.22068 1.00000
  Li3 Li 0.11034 0.61034 0.22068 1.00000
  Li4 Li 0.38966 0.88966 0.77932 1.00000
  Li5 Li 0.88966 0.38966 0.77932 1.00000
  In1 In 0.25093 0.25093 0.50187 1.00000
  In2 In 0.74907 0.74907 0.49813 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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