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V2GaSiO6

Alexandria ALEX

Alex-ID: agm004947925 · Space group: R3 (#146)

Basic Information

Formula
V2GaSiO6
Alex-ID
agm004947925
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
99.54
ų
Cell a
5.0813
Å
Cell b
5.0887
Å
Cell c
5.3334
Å
α angle
61.33
°
β angle
61.39
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2GaSiO6
V
2.00 · 20.0%
Ga
1.00 · 10.0%
Si
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-2.4473
eV/atom
Corrected total energy
-80.9114
eV
Raw total energy
-73.3336
eV

Electronic Structure

Indirect band gap
0.4709
eV
Direct band gap
0.5917
eV
DOS at Fermi level
-0.2611
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

V2SiO5 VGaO3 V8Ga41 SiO2

Computed at

2023-01-15 05:06:55.768259

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: agm004947925).

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 agm004947925
data_agm004947925
_cell_length_a     5.08132
_cell_length_b     5.08867
_cell_length_c     5.33339
_cell_angle_alpha  61.33435
_cell_angle_beta   61.39138
_cell_angle_gamma  60.08782
_cell_volume       99.54374
_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 0.52589 0.52487 0.42433 1.00000
  V2 V 0.01877 0.01842 0.94428 1.00000
  Ga1 Ga 0.80716 0.80829 0.57938 1.00000
  Si1 Si 0.31735 0.31700 0.04893 1.00000
  O1 O 0.56924 0.22258 0.24392 1.00000
  O2 O 0.22140 0.96398 0.24447 1.00000
  O3 O 0.96439 0.56888 0.24263 1.00000
  O4 O 0.44335 0.67742 0.76205 1.00000
  O5 O 0.67702 0.11703 0.76324 1.00000
  O6 O 0.11704 0.44314 0.76196 1.00000
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