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HEAS Data Platform · Materials Science Database

YW2O9

Alexandria ALEX

Alex-ID: agm005255830 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
YW2O9
Alex-ID
agm005255830
Elements
3
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
342.40
ų
Cell a
8.6422
Å
Cell b
6.1274
Å
Cell c
6.6649
Å
α angle
75.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YW2O9
Y
2.00 · 8.3%
W
4.00 · 16.7%
O
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-2.2838
eV/atom
Corrected total energy
-208.7983
eV
Raw total energy
-178.7530
eV

Electronic Structure

Indirect band gap
0.2523
eV
Direct band gap
0.2555
eV
DOS at Fermi level
4.3438
Total magnetisation
2.0046
μB

Additional Information

Prototype ID

AB2C9_202_spg11

Decomposition

Y2WO6 WO5 WO3

Computed at

2023-05-10 05:09:56.748548

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: agm005255830).

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 agm005255830
data_agm005255830
_cell_length_a     8.64218
_cell_length_b     6.12735
_cell_length_c     6.66488
_cell_angle_alpha  75.96871
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.39969
_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 0.25000 0.73021 0.71610 1.00000
  Y2 Y 0.75000 0.26979 0.28390 1.00000
  W1 W 0.44786 0.78695 0.18410 1.00000
  W2 W 0.94786 0.21305 0.81590 1.00000
  W3 W 0.55214 0.21305 0.81590 1.00000
  W4 W 0.05214 0.78695 0.18410 1.00000
  O1 O 0.75000 0.93683 0.77969 1.00000
  O2 O 0.25000 0.06317 0.22031 1.00000
  O3 O 0.25000 0.65972 0.11529 1.00000
  O4 O 0.75000 0.34028 0.88471 1.00000
  O5 O 0.42368 0.73021 0.45898 1.00000
  O6 O 0.92368 0.26979 0.54102 1.00000
  O7 O 0.57632 0.26979 0.54102 1.00000
  O8 O 0.07632 0.73021 0.45898 1.00000
  O9 O 0.42252 0.94767 0.86114 1.00000
  O10 O 0.92252 0.05233 0.13886 1.00000
  O11 O 0.57748 0.05233 0.13886 1.00000
  O12 O 0.07748 0.94767 0.86114 1.00000
  O13 O 0.58243 0.57393 0.16209 1.00000
  O14 O 0.08243 0.42607 0.83791 1.00000
  O15 O 0.41757 0.42607 0.83791 1.00000
  O16 O 0.91757 0.57393 0.16209 1.00000
  O17 O 0.25000 0.09964 0.41114 1.00000
  O18 O 0.75000 0.90036 0.58886 1.00000
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