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Li7Ga4Ge

Alexandria ALEX

Alex-ID: agm003664535 · Space group: C2/m (#12)

Basic Information

Formula
Li7Ga4Ge
Alex-ID
agm003664535
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.58
ų
Cell a
4.7697
Å
Cell b
7.6855
Å
Cell c
6.6721
Å
α angle
65.89
°
β angle
69.06
°
γ angle
71.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Ga4Ge
Li
7.00 · 58.3%
Ga
4.00 · 33.3%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.1575
eV/atom
Corrected total energy
-32.0209
eV
Raw total energy
-32.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Li2Ge Li5Ga4

Computed at

2022-04-20 10:11:20.220615

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: agm003664535).

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 agm003664535
data_agm003664535
_cell_length_a     4.76971
_cell_length_b     7.68549
_cell_length_c     6.67205
_cell_angle_alpha  65.88823
_cell_angle_beta   69.05697
_cell_angle_gamma  71.92230
_cell_volume       204.58474
_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 0.80927 0.87612 0.50535 1.00000
  Li2 Li 0.19073 0.12388 0.49465 1.00000
  Li3 Li 0.08289 0.56460 0.26962 1.00000
  Li4 Li 0.91711 0.43540 0.73038 1.00000
  Li5 Li 0.22493 0.75005 0.80010 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.77507 0.24995 0.19990 1.00000
  Ga1 Ga 0.55739 0.30273 0.58250 1.00000
  Ga2 Ga 0.44261 0.69727 0.41750 1.00000
  Ga3 Ga 0.67286 0.63102 0.02327 1.00000
  Ga4 Ga 0.32714 0.36898 0.97673 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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