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TiWO5

Alexandria ALEX

Alex-ID: agm005807385 · Space group: Immm (#71)

Basic Information

Formula
TiWO5
Alex-ID
agm005807385
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
89.42
ų
Cell a
3.7310
Å
Cell b
5.2750
Å
Cell c
5.2750
Å
α angle
73.82
°
β angle
69.29
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiWO5
Ti
1.00 · 14.3%
W
1.00 · 14.3%
O
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-2.5123
eV/atom
Corrected total energy
-63.2252
eV
Raw total energy
-55.3628
eV

Electronic Structure

Indirect band gap
1.4417
eV
Direct band gap
1.6037
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_522_spg71

Decomposition

TiO2 WO3

Computed at

2023-07-14 20:39:58.115408

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: agm005807385).

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 agm005807385
data_agm005807385
_cell_length_a     3.73101
_cell_length_b     5.27496
_cell_length_c     5.27496
_cell_angle_alpha  73.82351
_cell_angle_beta   69.28903
_cell_angle_gamma  69.28903
_cell_volume       89.42229
_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 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.74202 0.25800 0.25800 1.00000
  O2 O 0.00000 0.30655 0.69345 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 1.00000 0.69345 0.30655 1.00000
  O5 O 0.25798 0.74200 0.74200 1.00000
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