Navigation

HEAS Data Platform · Materials Science Database

Ti(WO4)2

Alexandria ALEX

Alex-ID: agm005508557 · Space group: P-1 (#2)

Basic Information

Formula
Ti(WO4)2
Alex-ID
agm005508557
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.51
ų
Cell a
4.9735
Å
Cell b
5.2326
Å
Cell c
6.9784
Å
α angle
109.44
°
β angle
90.90
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(WO4)2
Ti
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-2.3807
eV/atom
Corrected total energy
-99.6546
eV
Raw total energy
-85.3343
eV

Electronic Structure

Indirect band gap
2.7478
eV
Direct band gap
2.7478
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_159_spg2

Decomposition

TiO2 WO3

Computed at

2023-03-15 11:03:15.453738

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: agm005508557).

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 agm005508557
data_agm005508557
_cell_length_a     4.97352
_cell_length_b     5.23255
_cell_length_c     6.97836
_cell_angle_alpha  109.44069
_cell_angle_beta   90.90104
_cell_angle_gamma  104.84796
_cell_volume       164.51431
_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
  W1 W 0.24588 0.52798 0.17647 1.00000
  W2 W 0.75412 0.47202 0.82353 1.00000
  O1 O 0.16259 0.72308 0.40860 1.00000
  O2 O 0.37345 0.25515 0.23371 1.00000
  O3 O 0.13054 0.71404 0.96747 1.00000
  O4 O 0.40330 0.23036 0.85230 1.00000
  O5 O 0.62655 0.74485 0.76629 1.00000
  O6 O 0.83741 0.27692 0.59140 1.00000
  O7 O 0.86946 0.28596 0.03253 1.00000
  O8 O 0.59670 0.76964 0.14770 1.00000
Get direct link