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HEAS Data Platform · Materials Science Database

Y5(WO6)2

Alexandria ALEX

Alex-ID: agm005682104 · Space group: C2/m (#12)

Basic Information

Formula
Y5(WO6)2
Alex-ID
agm005682104
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.01
ų
Cell a
5.7907
Å
Cell b
6.8639
Å
Cell c
7.6152
Å
α angle
106.27
°
β angle
90.00
°
γ angle
114.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(WO6)2
Y
5.00 · 26.3%
W
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-3.3257
eV/atom
Corrected total energy
-180.9082
eV
Raw total energy
-163.7787
eV

Electronic Structure

Indirect band gap
1.2386
eV
Direct band gap
1.2521
eV
DOS at Fermi level
-0.0056
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Y3WO7 Y2WO6 W

Computed at

2023-06-26 02:37:02.233192

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: agm005682104).

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 agm005682104
data_agm005682104
_cell_length_a     5.79071
_cell_length_b     6.86393
_cell_length_c     7.61519
_cell_angle_alpha  106.26587
_cell_angle_beta   90.00000
_cell_angle_gamma  114.94965
_cell_volume       261.01116
_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 0.30349 0.60699 0.63850 1.00000
  Y2 Y 0.31318 0.62637 0.17896 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.68682 0.37363 0.82104 1.00000
  Y5 Y 0.69651 0.39301 0.36150 1.00000
  W1 W 0.78086 1.00000 1.00000 1.00000
  W2 W 0.21914 0.00000 0.00000 1.00000
  O1 O 0.99787 0.99573 0.20685 1.00000
  O2 O 0.09106 0.66958 0.91452 1.00000
  O3 O 0.57851 0.66958 0.91452 1.00000
  O4 O 0.09774 0.69059 0.42608 1.00000
  O5 O 0.59286 0.69059 0.42608 1.00000
  O6 O 0.50003 0.00006 0.81883 1.00000
  O7 O 0.49997 0.99994 0.18117 1.00000
  O8 O 0.90226 0.30941 0.57392 1.00000
  O9 O 0.40714 0.30941 0.57392 1.00000
  O10 O 0.90894 0.33042 0.08548 1.00000
  O11 O 0.42149 0.33042 0.08548 1.00000
  O12 O 0.00213 0.00427 0.79315 1.00000
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