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HWO3

Alexandria ALEX

Alex-ID: agm005757108 · Space group: Pm (#6)

Basic Information

Formula
HWO3
Alex-ID
agm005757108
Elements
3
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
64.03
ų
Cell a
3.8967
Å
Cell b
4.1814
Å
Cell c
3.9311
Å
α angle
89.96
°
β angle
88.52
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HWO3
H
1.00 · 20.0%
W
1.00 · 20.0%
O
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-1.7819
eV/atom
Corrected total energy
-39.9773
eV
Raw total energy
-33.5194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
2.1514
eV
DOS at Fermi level
0.1214
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC3_6130_spg38

Decomposition

WO2 WO3 H2O

Computed at

2023-07-04 04:59:45.358022

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: agm005757108).

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 agm005757108
data_agm005757108
_cell_length_a     3.89673
_cell_length_b     4.18137
_cell_length_c     3.93108
_cell_angle_alpha  89.96450
_cell_angle_beta   88.51509
_cell_angle_gamma  90.01115
_cell_volume       64.03019
_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
  H1 H 0.49351 0.01241 0.82146 1.00000
  W1 W 0.64508 0.51276 0.53560 1.00000
  O1 O 0.61100 0.01276 0.59684 1.00000
  O2 O 0.60828 0.51296 0.05045 1.00000
  O3 O 0.12794 0.51259 0.55914 1.00000
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