YTi(WO4)2

Alexandria ALEX

Alex-ID: agm005282123 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

YTi(WO4)2

Alex-ID

agm005282123

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

302.09

Å³

Cell a

5.3476

Cell b

5.8379

Cell c

9.6882

α angle

88.62

β angle

87.60

γ angle

89.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YTi(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0817

eV/atom

Formation energy

-2.7941

eV/atom

Corrected total energy

-226.9179

Raw total energy

-198.2773

Electronic Structure

Indirect band gap

1.7160

Direct band gap

1.8023

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

Y2WO6 TiO2 WO2

Computed at

2023-05-10 03:09:33.758102

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: agm005282123).

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 agm005282123
data_agm005282123
_cell_length_a     5.34764
_cell_length_b     5.83788
_cell_length_c     9.68821
_cell_angle_alpha  88.61741
_cell_angle_beta   87.59900
_cell_angle_gamma  89.38600
_cell_volume       302.08733
_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
  Y1 Y 0.25397 0.34413 0.74313 1.00000
  Y2 Y 0.74603 0.65587 0.25687 1.00000
  Ti1 Ti 0.76845 0.67870 0.76918 1.00000
  Ti2 Ti 0.23155 0.32130 0.23082 1.00000
  W1 W 0.25282 0.84767 0.50236 1.00000
  W2 W 0.25995 0.84119 0.99717 1.00000
  W3 W 0.74718 0.15233 0.49764 1.00000
  W4 W 0.74005 0.15881 0.00283 1.00000
  O1 O 0.43953 0.64010 0.85548 1.00000
  O2 O 0.05902 0.65240 0.64371 1.00000
  O3 O 0.56047 0.35990 0.14452 1.00000
  O4 O 0.94098 0.34760 0.35629 1.00000
  O5 O 0.43316 0.11075 0.38498 1.00000
  O6 O 0.08548 0.10262 0.11880 1.00000
  O7 O 0.56684 0.88925 0.61502 1.00000
  O8 O 0.91452 0.89738 0.88120 1.00000
  O9 O 0.88476 0.41059 0.86717 1.00000
  O10 O 0.62645 0.37735 0.61804 1.00000
  O11 O 0.11524 0.58941 0.13283 1.00000
  O12 O 0.37355 0.62265 0.38196 1.00000
  O13 O 0.41277 0.11770 0.89727 1.00000
  O14 O 0.58723 0.88230 0.10273 1.00000
  O15 O 0.07911 0.11443 0.59794 1.00000
  O16 O 0.92089 0.88557 0.40206 1.00000

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