Navigation

HEAS Data Platform · Materials Science Database

Li3In2Ge

Alexandria ALEX

Alex-ID: agm005705641 · Space group: Cmmm (#65)

Basic Information

Formula
Li3In2Ge
Alex-ID
agm005705641
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.01
ų
Cell a
4.4449
Å
Cell b
6.8893
Å
Cell c
7.7629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3In2Ge
Li
6.00 · 50.0%
In
4.00 · 33.3%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.2325
eV/atom
Corrected total energy
-34.5862
eV
Raw total energy
-34.5862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.4020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

LiIn LiGe

Computed at

2023-08-22 09:12:28.231057

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: agm005705641).

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 agm005705641
data_agm005705641
_cell_length_a     4.44492
_cell_length_b     6.88929
_cell_length_c     7.76293
_cell_angle_alpha  90.00039
_cell_angle_beta   90.00119
_cell_angle_gamma  71.17997
_cell_volume       225.00940
_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 0.82758 0.34482 0.77246 1.00000
  Li2 Li 0.50002 1.00000 0.23855 1.00000
  Li3 Li 0.17242 0.65518 0.22754 1.00000
  Li4 Li 0.82760 0.34482 0.22754 1.00000
  Li5 Li 0.17240 0.65518 0.77246 1.00000
  Li6 Li 0.49998 0.00000 0.76145 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33317 0.33367 0.50000 1.00000
  In4 In 0.66683 0.66633 0.50000 1.00000
  Ge1 Ge 0.33378 0.33245 1.00000 1.00000
  Ge2 Ge 0.66622 0.66755 0.00000 1.00000
Get direct link