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H9W3O2

Alexandria ALEX

Alex-ID: agm006190963 · Space group: P-1 (#2)

Basic Information

Formula
H9W3O2
Alex-ID
agm006190963
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.69
ų
Cell a
8.7328
Å
Cell b
4.7624
Å
Cell c
9.6556
Å
α angle
41.57
°
β angle
149.27
°
γ angle
124.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9W3O2
O
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.9159
eV/atom
Formation energy
0.3022
eV/atom
Corrected total energy
-73.7022
eV
Raw total energy
-59.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
1.0998
Total magnetisation
3.7265
μB

Additional Information

Prototype ID

A2B3C9_1418_spg2

Decomposition

H4O H2 W

Computed at

2024-02-02 07:54:38

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: agm006190963).

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 agm006190963
data_agm006190963
_cell_length_a     8.73285
_cell_length_b     4.76236
_cell_length_c     9.65561
_cell_angle_alpha  41.57428
_cell_angle_beta   149.27276
_cell_angle_gamma  124.54636
_cell_volume       132.69198
_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
  O1 O 0.25536 0.74572 0.69286 1.00000
  O2 O 0.74464 0.25428 0.30714 1.00000
  W1 W 0.41213 0.53425 0.25339 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  W3 W 0.58787 0.46575 0.74661 1.00000
  H1 H 0.15138 0.56493 0.41244 1.00000
  H2 H 0.77970 0.23172 0.44443 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.22030 0.76828 0.55557 1.00000
  H5 H 0.08840 0.62735 0.65222 1.00000
  H6 H 0.91160 0.37265 0.34778 1.00000
  H7 H 0.84862 0.43507 0.58756 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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