V3(GeO4)2

Alexandria ALEX

Alex-ID: agm005648043 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

V3(GeO4)2

Alex-ID

agm005648043

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

297.24

Å³

Cell a

6.1982

Cell b

6.5203

Cell c

8.3594

α angle

90.00

β angle

90.00

γ angle

118.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3(GeO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0335

eV/atom

Formation energy

-2.2611

eV/atom

Corrected total energy

-211.3007

Raw total energy

-189.9721

Electronic Structure

Indirect band gap

0.5043

Direct band gap

0.5114

DOS at Fermi level

-0.3393

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

V2Ge2O7 V2O3 Ge

Computed at

2023-06-16 04:19:07.891066

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: agm005648043).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648043
data_agm005648043
_cell_length_a     6.19815
_cell_length_b     6.52032
_cell_length_c     8.35945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.37858
_cell_volume       297.23900
_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 0.61576 0.73152 0.25000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.88424 0.26848 0.75000 1.00000
  V4 V 0.11576 0.73152 0.25000 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  V6 V 0.38424 0.26848 0.75000 1.00000
  Ge1 Ge 0.62323 0.24645 0.10941 1.00000
  Ge2 Ge 0.87677 0.75355 0.60941 1.00000
  Ge3 Ge 0.12323 0.24645 0.39059 1.00000
  Ge4 Ge 0.37677 0.75355 0.89059 1.00000
  O1 O 0.61583 0.75797 0.00981 1.00000
  O2 O 0.64214 0.75797 0.49019 1.00000
  O3 O 0.00308 0.00616 0.74680 1.00000
  O4 O 0.74946 0.49892 0.73167 1.00000
  O5 O 0.49692 0.99384 0.24680 1.00000
  O6 O 0.75054 0.50108 0.23167 1.00000
  O7 O 0.11583 0.75797 0.49019 1.00000
  O8 O 0.85786 0.24203 0.99019 1.00000
  O9 O 0.14214 0.75797 0.00981 1.00000
  O10 O 0.88417 0.24203 0.50981 1.00000
  O11 O 0.99692 0.99384 0.25320 1.00000
  O12 O 0.50308 0.00616 0.75320 1.00000
  O13 O 0.25054 0.50108 0.26833 1.00000
  O14 O 0.24946 0.49892 0.76833 1.00000
  O15 O 0.35786 0.24203 0.50981 1.00000
  O16 O 0.38417 0.24203 0.99019 1.00000

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