V3GeO9

Alexandria ALEX

Alex-ID: agm005994246 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

V3GeO9

Alex-ID

agm005994246

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

403.62

Å³

Cell a

6.9835

Cell b

7.9100

Cell c

8.9281

α angle

73.55

β angle

66.98

γ angle

63.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3GeO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0465

eV/atom

Formation energy

-2.2493

eV/atom

Corrected total energy

-211.6767

Raw total energy

-188.9435

Electronic Structure

Indirect band gap

1.2715

Direct band gap

1.3876

DOS at Fermi level

-0.0023

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

VGeO4 V2O5

Computed at

2023-08-10 08:52:51.421565

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: agm005994246).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994246
data_agm005994246
_cell_length_a     6.98354
_cell_length_b     7.90995
_cell_length_c     8.92808
_cell_angle_alpha  73.55027
_cell_angle_beta   66.97707
_cell_angle_gamma  63.80420
_cell_volume       403.61570
_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 0.77393 0.57424 0.68428 1.00000
  V2 V 0.96755 0.07424 0.18428 1.00000
  V3 V 0.02316 0.93524 0.81563 1.00000
  V4 V 0.22597 0.43524 0.31563 1.00000
  V5 V 0.52551 0.24831 0.74165 1.00000
  V6 V 0.48454 0.74831 0.24165 1.00000
  Ge1 Ge 0.00754 0.50109 0.99527 1.00000
  Ge2 Ge 0.49609 0.00109 0.49527 1.00000
  O1 O 0.36179 0.19054 0.33876 1.00000
  O2 O 0.10892 0.69054 0.83876 1.00000
  O3 O 0.28287 0.30604 0.90566 1.00000
  O4 O 0.50543 0.80604 0.40566 1.00000
  O5 O 0.19993 0.01710 0.64467 1.00000
  O6 O 0.13829 0.51710 0.14467 1.00000
  O7 O 0.73630 0.70196 0.08438 1.00000
  O8 O 0.47736 0.20196 0.58438 1.00000
  O9 O 0.78604 0.98260 0.34759 1.00000
  O10 O 0.88376 0.48260 0.84759 1.00000
  O11 O 0.61976 0.81738 0.65307 1.00000
  O12 O 0.90979 0.31738 0.15307 1.00000
  O13 O 0.41414 0.54363 0.30032 1.00000
  O14 O 0.74191 0.04363 0.80032 1.00000
  O15 O 0.61842 0.43364 0.67721 1.00000
  O16 O 0.27073 0.93364 0.17721 1.00000
  O17 O 0.00098 0.00572 0.98936 1.00000
  O18 O 0.00393 0.50572 0.48936 1.00000

Get direct link