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VGeO4

Alexandria ALEX

Alex-ID: agm005284708 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
VGeO4
Alex-ID
agm005284708
Elements
3
Sites
24
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
237.21
ų
Cell a
4.3123
Å
Cell b
4.7300
Å
Cell c
11.6298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGeO4
V
4.00 · 16.7%
Ge
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-2.1786
eV/atom
Corrected total energy
-186.5611
eV
Raw total energy
-168.5964
eV

Electronic Structure

Indirect band gap
0.9716
eV
Direct band gap
1.0361
eV
DOS at Fermi level
-0.0204
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_21_spg14

Decomposition

VGeO4

Computed at

2023-05-10 00:39:54.469168

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: agm005284708).

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 agm005284708
data_agm005284708
_cell_length_a     4.31227
_cell_length_b     4.72997
_cell_length_c     11.62980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.21233
_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 0.50000 0.25000 0.42921 1.00000
  V2 V 0.00000 0.75000 0.07079 1.00000
  V3 V 0.00000 0.25000 0.92921 1.00000
  V4 V 0.50000 0.75000 0.57079 1.00000
  Ge1 Ge 0.00000 0.25000 0.67842 1.00000
  Ge2 Ge 0.50000 0.75000 0.82158 1.00000
  Ge3 Ge 0.50000 0.25000 0.17842 1.00000
  Ge4 Ge 0.00000 0.75000 0.32158 1.00000
  O1 O 0.23008 0.58157 0.19293 1.00000
  O2 O 0.26992 0.08157 0.30707 1.00000
  O3 O 0.26992 0.58157 0.69293 1.00000
  O4 O 0.23008 0.08157 0.80707 1.00000
  O5 O 0.76992 0.91843 0.19293 1.00000
  O6 O 0.73008 0.41843 0.30707 1.00000
  O7 O 0.73008 0.91843 0.69293 1.00000
  O8 O 0.76992 0.41843 0.80707 1.00000
  O9 O 0.25191 0.07742 0.06190 1.00000
  O10 O 0.24809 0.57742 0.43810 1.00000
  O11 O 0.25191 0.57742 0.93810 1.00000
  O12 O 0.24809 0.07742 0.56190 1.00000
  O13 O 0.75191 0.92258 0.43810 1.00000
  O14 O 0.74809 0.42258 0.06190 1.00000
  O15 O 0.75191 0.42258 0.56190 1.00000
  O16 O 0.74809 0.92258 0.93810 1.00000
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