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Li5Al(GeO4)2

Alexandria ALEX

Alex-ID: agm020273617 · Space group: C2 (#5)

Basic Information

Formula
Li5Al(GeO4)2
Alex-ID
agm020273617
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
180.90
ų
Cell a
5.3111
Å
Cell b
5.3111
Å
Cell c
6.4130
Å
α angle
90.06
°
β angle
90.06
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Al(GeO4)2
Li
5.00 · 31.3%
Al
1.00 · 6.3%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-2.4989
eV/atom
Corrected total energy
-102.1972
eV
Raw total energy
-96.5789
eV

Electronic Structure

Indirect band gap
3.6510
eV
Direct band gap
3.6510
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D8_2_spg5

Decomposition

Li3AlGeO5 Li2GeO3

Computed at

2024-09-13 23:55:34.187840

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: agm020273617).

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 agm020273617
data_agm020273617
_cell_length_a     5.31112
_cell_length_b     5.31112
_cell_length_c     6.41301
_cell_angle_alpha  90.06038
_cell_angle_beta   90.06038
_cell_angle_gamma  89.82419
_cell_volume       180.89705
_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 0.78939 0.82551 0.75603 1.00000
  Li2 Li 0.33142 0.66858 0.00000 1.00000
  Li3 Li 0.68246 0.31754 0.00000 1.00000
  Li4 Li 0.68988 0.31012 0.50000 1.00000
  Li5 Li 0.17449 0.21061 0.24397 1.00000
  Al1 Al 0.32625 0.67375 0.50000 1.00000
  Ge1 Ge 0.82009 0.83013 0.24533 1.00000
  Ge2 Ge 0.16987 0.17991 0.75467 1.00000
  O1 O 0.66152 0.70061 0.47319 1.00000
  O2 O 0.70217 0.68806 0.02256 1.00000
  O3 O 0.84213 0.19077 0.74750 1.00000
  O4 O 0.23112 0.84133 0.72572 1.00000
  O5 O 0.80923 0.15787 0.25250 1.00000
  O6 O 0.15867 0.76888 0.27428 1.00000
  O7 O 0.31194 0.29783 0.97744 1.00000
  O8 O 0.29939 0.33848 0.52681 1.00000
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