V3(SiO4)2

Alexandria ALEX

Alex-ID: agm005648077 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

V3(SiO4)2

Alex-ID

agm005648077

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

277.58

Å³

Cell a

6.0847

Cell b

6.3751

Cell c

8.1429

α angle

90.00

β angle

90.00

γ angle

118.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3(SiO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0496

eV/atom

Formation energy

-2.7404

eV/atom

Corrected total energy

-226.9854

Raw total energy

-205.6567

Electronic Structure

Indirect band gap

0.4809

Direct band gap

0.4876

DOS at Fermi level

-0.2737

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

V2SiO5 V3Si SiO2

Computed at

2023-06-16 04:03:43.969617

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: agm005648077).

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 agm005648077
data_agm005648077
_cell_length_a     6.08473
_cell_length_b     6.37513
_cell_length_c     8.14293
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  118.50429
_cell_volume       277.58249
_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 0.61476 0.72953 0.25000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.88524 0.27047 0.75000 1.00000
  V4 V 0.11476 0.72953 0.25000 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  V6 V 0.38524 0.27047 0.75000 1.00000
  Si1 Si 0.62267 0.24533 0.11073 1.00000
  Si2 Si 0.87733 0.75467 0.61073 1.00000
  Si3 Si 0.12267 0.24533 0.38927 1.00000
  Si4 Si 0.37733 0.75467 0.88927 1.00000
  O1 O 0.60324 0.75895 0.00291 1.00000
  O2 O 0.65572 0.75895 0.49709 1.00000
  O3 O 0.99635 0.99271 0.74146 1.00000
  O4 O 0.75401 0.50802 0.72305 1.00000
  O5 O 0.50365 0.00729 0.24146 1.00000
  O6 O 0.74599 0.49198 0.22305 1.00000
  O7 O 0.10324 0.75895 0.49709 1.00000
  O8 O 0.84428 0.24105 0.99709 1.00000
  O9 O 0.15572 0.75895 0.00291 1.00000
  O10 O 0.89676 0.24105 0.50291 1.00000
  O11 O 0.00365 0.00729 0.25854 1.00000
  O12 O 0.49635 0.99271 0.75854 1.00000
  O13 O 0.24599 0.49198 0.27695 1.00000
  O14 O 0.25401 0.50802 0.77695 1.00000
  O15 O 0.34428 0.24105 0.50291 1.00000
  O16 O 0.39676 0.24105 0.99709 1.00000

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