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HEAS Data Platform · Materials Science Database

V2Ge2O7

Alexandria ALEX

Alex-ID: agm002232030 · Space group: C2/m (#12)

Basic Information

Formula
V2Ge2O7
Alex-ID
agm002232030
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.22
ų
Cell a
4.9312
Å
Cell b
5.3699
Å
Cell c
5.3699
Å
α angle
107.45
°
β angle
96.40
°
γ angle
96.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ge2O7
Ge
2.00 · 18.2%
O
7.00 · 63.6%
V
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-2.2466
eV/atom
Corrected total energy
-86.8915
eV
Raw total energy
-78.6115
eV

Electronic Structure

Indirect band gap
1.5622
eV
Direct band gap
1.7550
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

V2Ge2O7

Computed at

2018-12-04 14:11:09

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: agm002232030).

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 agm002232030
data_agm002232030
_cell_length_a     4.93121
_cell_length_b     5.36990
_cell_length_c     5.36990
_cell_angle_alpha  107.45263
_cell_angle_beta   96.39539
_cell_angle_gamma  96.39539
_cell_volume       133.22373
_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
  Ge1 Ge 0.60040 0.75440 0.75440 1.00000
  Ge2 Ge 0.39960 0.24560 0.24560 1.00000
  O1 O 0.79310 0.93154 0.58236 1.00000
  O2 O 0.79310 0.58236 0.93154 1.00000
  O3 O 0.26430 0.58074 0.58074 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.73570 0.41926 0.41926 1.00000
  O6 O 0.20690 0.06846 0.41764 1.00000
  O7 O 0.20690 0.41764 0.06846 1.00000
  V1 V 0.00000 0.31319 0.68681 1.00000
  V2 V 1.00000 0.68681 0.31319 1.00000
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