Navigation

HEAS Data Platform · Materials Science Database

Ti4VO8

Alexandria ALEX

Alex-ID: agm098022853 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti4VO8
Alex-ID
agm098022853
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.97
ų
Cell a
5.9230
Å
Cell b
5.9230
Å
Cell c
5.2005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4VO8
Ti
4.00 · 30.8%
V
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-3.0982
eV/atom
Corrected total energy
-120.6408
eV
Raw total energy
-113.3405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.3891
Total magnetisation
1.4418
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

TiO2 V

Computed at

2025-06-17 22:25:17

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: agm098022853).

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 agm098022853
data_agm098022853
_cell_length_a     5.92305
_cell_length_b     5.92305
_cell_length_c     5.20051
_cell_angle_alpha  90.00213
_cell_angle_beta   89.99787
_cell_angle_gamma  120.02110
_cell_volume       157.97002
_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 0.00032 0.99968 0.00076 1.00000
  Ti2 Ti 0.00037 0.49963 0.00084 1.00000
  Ti3 Ti 0.50035 0.49965 0.00054 1.00000
  Ti4 Ti 0.50037 0.99963 0.00084 1.00000
  V1 V 0.00035 0.99965 0.50079 1.00000
  O1 O 0.83792 0.16208 0.78622 1.00000
  O2 O 0.83789 0.67476 0.78621 1.00000
  O3 O 0.33368 0.66632 0.81540 1.00000
  O4 O 0.32524 0.16211 0.78621 1.00000
  O5 O 0.67543 0.83727 0.21530 1.00000
  O6 O 0.66696 0.33304 0.18608 1.00000
  O7 O 0.16273 0.32457 0.21530 1.00000
  O8 O 0.16278 0.83722 0.21528 1.00000
Get direct link