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Li4Ge9O20

Alexandria ALEX

Alex-ID: agm003241971 · Space group: C2 (#5)

Basic Information

Formula
Li4Ge9O20
Alex-ID
agm003241971
Elements
3
Sites
33
Space group
C2 (#5)
Crystal system
monoclinic
Volume
387.97
ų
Cell a
7.4941
Å
Cell b
7.4941
Å
Cell c
7.5976
Å
α angle
89.49
°
β angle
89.49
°
γ angle
65.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ge9O20
Li
4.00 · 12.1%
Ge
9.00 · 27.3%
O
20.00 · 60.6%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.1619
eV/atom
Corrected total energy
-219.7180
eV
Raw total energy
-205.6722
eV

Electronic Structure

Indirect band gap
2.9664
eV
Direct band gap
2.9828
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C20_2_spg5

Decomposition

Li2Ge7O15 Li2Ge2O5

Computed at

2021-12-16 22:34:30.326251

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: agm003241971).

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 agm003241971
data_agm003241971
_cell_length_a     7.49406
_cell_length_b     7.49406
_cell_length_c     7.59759
_cell_angle_alpha  89.48673
_cell_angle_beta   89.48673
_cell_angle_gamma  65.40944
_cell_volume       387.96729
_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 0.34521 0.06695 0.38066 1.00000
  Li2 Li 0.93305 0.65479 0.61934 1.00000
  Li3 Li 0.33084 0.66916 0.00000 1.00000
  Li4 Li 0.71632 0.28368 0.00000 1.00000
  Ge1 Ge 0.34747 0.35030 0.71000 1.00000
  Ge2 Ge 0.64970 0.65253 0.29000 1.00000
  Ge3 Ge 0.60655 0.92121 0.95053 1.00000
  Ge4 Ge 0.07879 0.39345 0.04947 1.00000
  Ge5 Ge 0.11714 0.08374 0.76026 1.00000
  Ge6 Ge 0.91626 0.88286 0.23974 1.00000
  Ge7 Ge 0.50899 0.68123 0.66937 1.00000
  Ge8 Ge 0.31877 0.49101 0.33063 1.00000
  Ge9 Ge 0.76631 0.23369 0.50000 1.00000
  O1 O 0.21798 0.55858 0.54512 1.00000
  O2 O 0.44142 0.78202 0.45488 1.00000
  O3 O 0.14737 0.50453 0.87026 1.00000
  O4 O 0.49547 0.85263 0.12974 1.00000
  O5 O 0.45447 0.16127 0.88472 1.00000
  O6 O 0.91414 0.10707 0.31828 1.00000
  O7 O 0.89293 0.08586 0.68172 1.00000
  O8 O 0.52121 0.46637 0.78558 1.00000
  O9 O 0.53363 0.47879 0.21442 1.00000
  O10 O 0.15711 0.70849 0.20111 1.00000
  O11 O 0.29151 0.84289 0.79889 1.00000
  O12 O 0.80852 0.96492 0.03014 1.00000
  O13 O 0.03508 0.19148 0.96986 1.00000
  O14 O 0.52409 0.24139 0.49879 1.00000
  O15 O 0.75861 0.47591 0.50121 1.00000
  O16 O 0.79019 0.79324 0.38723 1.00000
  O17 O 0.20676 0.20981 0.61277 1.00000
  O18 O 0.24574 0.31307 0.23113 1.00000
  O19 O 0.68693 0.75426 0.76887 1.00000
  O20 O 0.83873 0.54553 0.11528 1.00000
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