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Li2V3Ge(PO4)6

Alexandria ALEX

Alex-ID: agm010944111 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Li2V3Ge(PO4)6
Alex-ID
agm010944111
Elements
5
Sites
36
Space group
R3 (#146)
Crystal system
trigonal
Volume
437.39
ų
Cell a
8.5010
Å
Cell b
8.5010
Å
Cell c
8.5010
Å
α angle
60.30
°
β angle
60.30
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V3Ge(PO4)6
Li
2.00 · 5.6%
V
3.00 · 8.3%
Ge
1.00 · 2.8%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.6109
eV/atom
Corrected total energy
-281.2500
eV
Raw total energy
-259.3490
eV

Electronic Structure

Indirect band gap
1.4299
eV
Direct band gap
1.4299
eV
DOS at Fermi level
-0.0004
Total magnetisation
2.9987
μB

Additional Information

Prototype ID

AB2C3D6E24_0_spg146

Decomposition

LiV2(PO4)3 Li4P2O7 Ge5P6O25 GeP2O7

Computed at

2025-02-24 20:28:14

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: agm010944111).

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 agm010944111
data_agm010944111
_cell_length_a     8.50100
_cell_length_b     8.50100
_cell_length_c     8.50100
_cell_angle_alpha  60.30359
_cell_angle_beta   60.30359
_cell_angle_gamma  60.30359
_cell_volume       437.38905
_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 0.00019 0.00019 0.00019 1.00000
  Li2 Li 0.49915 0.49915 0.49915 1.00000
  V1 V 0.14057 0.14057 0.14057 1.00000
  V2 V 0.35886 0.35886 0.35886 1.00000
  V3 V 0.64010 0.64010 0.64010 1.00000
  Ge1 Ge 0.85863 0.85863 0.85863 1.00000
  P1 P 0.03884 0.74845 0.46446 1.00000
  P2 P 0.46446 0.03884 0.74845 1.00000
  P3 P 0.74845 0.46446 0.03884 1.00000
  P4 P 0.24449 0.54392 0.95968 1.00000
  P5 P 0.54392 0.95968 0.24449 1.00000
  P6 P 0.95968 0.24449 0.54392 1.00000
  O1 O 0.12436 0.30023 0.50821 1.00000
  O2 O 0.30023 0.50821 0.12436 1.00000
  O3 O 0.05505 0.91612 0.27112 1.00000
  O4 O 0.50821 0.12436 0.30023 1.00000
  O5 O 0.00426 0.80046 0.63094 1.00000
  O6 O 0.23282 0.58235 0.44484 1.00000
  O7 O 0.27112 0.05505 0.91612 1.00000
  O8 O 0.44484 0.23282 0.58235 1.00000
  O9 O 0.18992 0.37845 0.99639 1.00000
  O10 O 0.58235 0.44484 0.23282 1.00000
  O11 O 0.07499 0.73672 0.94512 1.00000
  O12 O 0.37845 0.99639 0.18992 1.00000
  O13 O 0.63094 0.00426 0.80046 1.00000
  O14 O 0.91612 0.27112 0.05505 1.00000
  O15 O 0.41118 0.56184 0.76631 1.00000
  O16 O 0.80046 0.63094 0.00426 1.00000
  O17 O 0.56184 0.76631 0.41118 1.00000
  O18 O 0.73672 0.94512 0.07499 1.00000
  O19 O 0.76631 0.41118 0.56184 1.00000
  O20 O 0.99639 0.18992 0.37845 1.00000
  O21 O 0.49861 0.87686 0.69029 1.00000
  O22 O 0.94512 0.07499 0.73672 1.00000
  O23 O 0.69029 0.49861 0.87686 1.00000
  O24 O 0.87686 0.69029 0.49861 1.00000
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