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V2GeO6

Alexandria ALEX

Alex-ID: agm005648029 · Space group: P-1 (#2)

Basic Information

Formula
V2GeO6
Alex-ID
agm005648029
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.59
ų
Cell a
2.9195
Å
Cell b
5.5900
Å
Cell c
7.2055
Å
α angle
82.88
°
β angle
99.67
°
γ angle
122.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2GeO6
V
2.00 · 22.2%
Ge
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-2.2942
eV/atom
Corrected total energy
-73.2513
eV
Raw total energy
-65.6736
eV

Electronic Structure

Indirect band gap
0.7063
eV
Direct band gap
1.2673
eV
DOS at Fermi level
-0.0295
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_882_spg12

Decomposition

VGeO4 VO2

Computed at

2023-07-09 02:50:24.912237

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: agm005648029).

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 agm005648029
data_agm005648029
_cell_length_a     2.91948
_cell_length_b     5.58999
_cell_length_c     7.20547
_cell_angle_alpha  82.87841
_cell_angle_beta   99.66805
_cell_angle_gamma  122.59007
_cell_volume       97.59019
_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
  V1 V 0.35724 0.52650 0.18592 1.00000
  V2 V 0.64276 0.47350 0.81408 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  O1 O 0.76581 0.82307 0.37608 1.00000
  O2 O 0.23419 0.17693 0.62392 1.00000
  O3 O 0.97622 0.70424 0.05143 1.00000
  O4 O 0.02378 0.29576 0.94857 1.00000
  O5 O 0.73405 0.30742 0.30899 1.00000
  O6 O 0.26595 0.69258 0.69101 1.00000
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