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Li2V3GeO8

Alexandria ALEX

Alex-ID: agm040227660 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2V3GeO8
Alex-ID
agm040227660
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.19
ų
Cell a
5.9462
Å
Cell b
5.9462
Å
Cell c
10.3590
Å
α angle
73.67
°
β angle
106.33
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V3GeO8
Li
4.00 · 14.3%
V
6.00 · 21.4%
Ge
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.4297
eV/atom
Corrected total energy
-218.9644
eV
Raw total energy
-197.6358
eV

Electronic Structure

Indirect band gap
1.0600
eV
Direct band gap
1.0600
eV
DOS at Fermi level
-0.0249
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D8_0_spg2

Decomposition

LiVGeO4 Li3VO4 V2O3 V3O5

Computed at

2024-12-19 06:21:26

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: agm040227660).

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 agm040227660
data_agm040227660
_cell_length_a     5.94624
_cell_length_b     5.94624
_cell_length_c     10.35903
_cell_angle_alpha  73.66915
_cell_angle_beta   106.33085
_cell_angle_gamma  119.93945
_cell_volume       300.18832
_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 0.43397 0.05516 0.81359 1.00000
  Li2 Li 0.94484 0.56603 0.31359 1.00000
  Li3 Li 0.56603 0.94484 0.18641 1.00000
  Li4 Li 0.05516 0.43397 0.68641 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  V5 V 0.74319 0.74319 0.75000 1.00000
  V6 V 0.25681 0.25681 0.25000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  O1 O 0.63474 0.84203 0.88629 1.00000
  O2 O 0.15797 0.36526 0.38629 1.00000
  O3 O 0.36526 0.15797 0.11371 1.00000
  O4 O 0.84203 0.63474 0.61371 1.00000
  O5 O 0.86693 0.61462 0.10724 1.00000
  O6 O 0.38538 0.13307 0.60724 1.00000
  O7 O 0.64862 0.39611 0.88807 1.00000
  O8 O 0.15821 0.90678 0.38621 1.00000
  O9 O 0.09322 0.84179 0.88621 1.00000
  O10 O 0.60389 0.35138 0.38807 1.00000
  O11 O 0.90678 0.15821 0.11379 1.00000
  O12 O 0.39611 0.64862 0.61193 1.00000
  O13 O 0.35138 0.60389 0.11193 1.00000
  O14 O 0.84179 0.09322 0.61379 1.00000
  O15 O 0.13307 0.38538 0.89276 1.00000
  O16 O 0.61462 0.86693 0.39276 1.00000
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