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Li7InGe4

Alexandria ALEX

Alex-ID: agm003664555 · Space group: C2/m (#12)

Basic Information

Formula
Li7InGe4
Alex-ID
agm003664555
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.15
ų
Cell a
4.8425
Å
Cell b
7.8338
Å
Cell c
6.6536
Å
α angle
80.31
°
β angle
68.66
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7InGe4
Li
7.00 · 58.3%
In
1.00 · 8.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-37.0129
eV
Raw total energy
-37.0129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
2.5246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Li2Ge LiIn LiGe

Computed at

2022-04-20 10:08:15.667659

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: agm003664555).

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 agm003664555
data_agm003664555
_cell_length_a     4.84253
_cell_length_b     7.83379
_cell_length_c     6.65365
_cell_angle_alpha  80.31224
_cell_angle_beta   68.66007
_cell_angle_gamma  71.99622
_cell_volume       223.14742
_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 0.77902 0.86727 0.57469 1.00000
  Li2 Li 0.22098 0.13273 0.42531 1.00000
  Li3 Li 0.06517 0.63056 0.23910 1.00000
  Li4 Li 0.93483 0.36944 0.76090 1.00000
  Li5 Li 0.33346 0.61309 0.72000 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.66654 0.38691 0.28000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.55902 0.22221 0.65976 1.00000
  Ge2 Ge 0.44098 0.77779 0.34024 1.00000
  Ge3 Ge 0.68504 0.65553 0.97440 1.00000
  Ge4 Ge 0.31496 0.34447 0.02560 1.00000
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