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Ti3V2O8

Alexandria ALEX

Alex-ID: agm005644849 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ti3V2O8
Alex-ID
agm005644849
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.46
ų
Cell a
4.9960
Å
Cell b
5.7042
Å
Cell c
5.7042
Å
α angle
64.31
°
β angle
88.97
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3V2O8
Ti
3.00 · 23.1%
V
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-3.0155
eV/atom
Corrected total energy
-120.7890
eV
Raw total energy
-111.8067
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.0161
eV
DOS at Fermi level
1.5655
Total magnetisation
5.9690
μB

Additional Information

Prototype ID

A2B3C8_274_spg12

Decomposition

Ti2VO5 TiVO3

Computed at

2023-06-16 04:01:18.340959

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: agm005644849).

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 agm005644849
data_agm005644849
_cell_length_a     4.99601
_cell_length_b     5.70425
_cell_length_c     5.70425
_cell_angle_alpha  64.31342
_cell_angle_beta   88.96504
_cell_angle_gamma  88.96504
_cell_volume       146.46417
_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
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 1.00000 0.73615 0.26385 1.00000
  Ti3 Ti 0.00000 0.26385 0.73615 1.00000
  V1 V 0.49614 0.72310 0.72310 1.00000
  V2 V 0.50386 0.27690 0.27690 1.00000
  O1 O 0.84671 0.39728 0.39728 1.00000
  O2 O 0.15329 0.60272 0.60272 1.00000
  O3 O 0.82861 0.89133 0.89133 1.00000
  O4 O 0.17139 0.10867 0.10867 1.00000
  O5 O 0.67057 0.34652 0.89327 1.00000
  O6 O 0.67057 0.89327 0.34652 1.00000
  O7 O 0.32943 0.10673 0.65348 1.00000
  O8 O 0.32943 0.65348 0.10673 1.00000
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