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LiAlGeO5

Alexandria ALEX

Alex-ID: agm005238428 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
LiAlGeO5
Alex-ID
agm005238428
Elements
4
Sites
32
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
424.48
ų
Cell a
5.1298
Å
Cell b
8.0264
Å
Cell c
10.3093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlGeO5
Li
4.00 · 12.5%
Al
4.00 · 12.5%
Ge
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
-2.1376
eV/atom
Corrected total energy
-208.6742
eV
Raw total energy
-194.6284
eV

Electronic Structure

Indirect band gap
0.8817
eV
Direct band gap
0.8849
eV
DOS at Fermi level
-0.1458
Total magnetisation
8.0006
μB

Additional Information

Prototype ID

ABCD5_495_spg33

Decomposition

LiAlGeO4 LiO8 Al2GeO5 GeO2

Computed at

2024-10-06 02:44:43

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: agm005238428).

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 agm005238428
data_agm005238428
_cell_length_a     5.12983
_cell_length_b     8.02636
_cell_length_c     10.30933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.47511
_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 0.28081 0.60226 0.13449 1.00000
  Li2 Li 0.78081 0.39774 0.86551 1.00000
  Li3 Li 0.78081 0.10226 0.36551 1.00000
  Li4 Li 0.28081 0.89774 0.63449 1.00000
  Al1 Al 0.76275 0.53484 0.32153 1.00000
  Al2 Al 0.26275 0.46516 0.67847 1.00000
  Al3 Al 0.26275 0.03484 0.17847 1.00000
  Al4 Al 0.76275 0.96516 0.82153 1.00000
  Ge1 Ge 0.76221 0.83075 0.12126 1.00000
  Ge2 Ge 0.26221 0.16925 0.87874 1.00000
  Ge3 Ge 0.26221 0.33075 0.37874 1.00000
  Ge4 Ge 0.76221 0.66925 0.62126 1.00000
  O1 O 0.83572 0.66532 0.45516 1.00000
  O2 O 0.33572 0.33468 0.54484 1.00000
  O3 O 0.33572 0.16532 0.04484 1.00000
  O4 O 0.83572 0.83468 0.95516 1.00000
  O5 O 0.89345 0.64114 0.18398 1.00000
  O6 O 0.39345 0.35886 0.81602 1.00000
  O7 O 0.39345 0.14114 0.31602 1.00000
  O8 O 0.89345 0.85886 0.68398 1.00000
  O9 O 0.42812 0.49421 0.29748 1.00000
  O10 O 0.92812 0.50579 0.70252 1.00000
  O11 O 0.92812 0.99421 0.20252 1.00000
  O12 O 0.42812 0.00579 0.79748 1.00000
  O13 O 0.92751 0.34319 0.34209 1.00000
  O14 O 0.42751 0.65681 0.65791 1.00000
  O15 O 0.42751 0.84319 0.15791 1.00000
  O16 O 0.92751 0.15681 0.84209 1.00000
  O17 O 0.12802 0.43259 0.99767 1.00000
  O18 O 0.62802 0.56741 0.00233 1.00000
  O19 O 0.62802 0.93259 0.50233 1.00000
  O20 O 0.12802 0.06741 0.49767 1.00000
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