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W9O13

Alexandria ALEX

Alex-ID: agm005283686 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
W9O13
Alex-ID
agm005283686
Elements
2
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
390.74
ų
Cell a
3.3040
Å
Cell b
7.1332
Å
Cell c
17.1759
Å
α angle
97.13
°
β angle
89.76
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W9O13
W
9.00 · 40.9%
O
13.00 · 59.1%

Energy & Stability

Energy above hull
0.7590
eV/atom
Formation energy
-1.0594
eV/atom
Corrected total energy
-204.3417
eV
Raw total energy
-156.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
2.0231
Total magnetisation
20.9942
μB

Additional Information

Prototype ID

A9B13_8_spg2

Decomposition

WO2 W

Computed at

2023-05-09 06:53:15.121188

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: agm005283686).

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 agm005283686
data_agm005283686
_cell_length_a     3.30400
_cell_length_b     7.13325
_cell_length_c     17.17594
_cell_angle_alpha  97.12590
_cell_angle_beta   89.76282
_cell_angle_gamma  103.32447
_cell_volume       390.74220
_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
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.33253 0.67699 0.00051 1.00000
  W3 W 0.66747 0.32301 0.99949 1.00000
  W4 W 0.21968 0.42505 0.56837 1.00000
  W5 W 0.78032 0.57495 0.43163 1.00000
  W6 W 0.98243 0.96125 0.87893 1.00000
  W7 W 0.01757 0.03875 0.12107 1.00000
  W8 W 0.93106 0.85755 0.65290 1.00000
  W9 W 0.06894 0.14245 0.34710 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.96608 0.92026 0.76514 1.00000
  O3 O 0.03392 0.07974 0.23486 1.00000
  O4 O 0.59604 0.16117 0.89286 1.00000
  O5 O 0.40396 0.83883 0.10714 1.00000
  O6 O 0.37391 0.77074 0.89383 1.00000
  O7 O 0.62609 0.22926 0.10617 1.00000
  O8 O 0.34947 0.66148 0.64835 1.00000
  O9 O 0.65053 0.33852 0.35165 1.00000
  O10 O 0.49979 0.02814 0.62708 1.00000
  O11 O 0.50021 0.97186 0.37292 1.00000
  O12 O 0.90543 0.81268 0.52105 1.00000
  O13 O 0.09457 0.18732 0.47895 1.00000
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