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H2W2O7

Alexandria ALEX

Alex-ID: agm005255116 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
H2W2O7
Alex-ID
agm005255116
Elements
3
Sites
22
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
263.95
ų
Cell a
7.1228
Å
Cell b
7.1228
Å
Cell c
7.1228
Å
α angle
119.35
°
β angle
115.70
°
γ angle
94.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2W2O7
H
4.00 · 18.2%
W
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
-1.6891
eV/atom
Corrected total energy
-171.3459
eV
Raw total energy
-144.1099
eV

Electronic Structure

Indirect band gap
1.1619
eV
Direct band gap
1.1619
eV
DOS at Fermi level
-0.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_211_spg46

Decomposition

WO3 H2O

Computed at

2023-05-08 21:41:44.173489

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: agm005255116).

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 agm005255116
data_agm005255116
_cell_length_a     7.12279
_cell_length_b     7.12279
_cell_length_c     7.12279
_cell_angle_alpha  119.34961
_cell_angle_beta   115.69858
_cell_angle_gamma  94.37166
_cell_volume       263.95015
_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 0.01600 0.08767 0.42832 1.00000
  H2 H 0.45085 0.69380 0.25704 1.00000
  H3 H 0.34065 0.91233 0.92832 1.00000
  H4 H 0.56324 0.30620 0.75704 1.00000
  W1 W 0.98761 0.50000 0.48761 1.00000
  W2 W 0.00933 0.48666 0.02267 1.00000
  W3 W 0.53601 0.51334 0.52267 1.00000
  W4 W 0.98761 0.00000 0.98761 1.00000
  O1 O 0.29338 0.20842 0.25429 1.00000
  O2 O 0.00438 0.67311 0.33326 1.00000
  O3 O 0.00438 0.17112 0.83127 1.00000
  O4 O 0.29338 0.53908 0.58495 1.00000
  O5 O 0.96288 0.14280 0.32008 1.00000
  O6 O 0.35765 0.59314 0.26451 1.00000
  O7 O 0.66015 0.82888 0.83326 1.00000
  O8 O 0.04587 0.46092 0.75429 1.00000
  O9 O 0.04587 0.79158 0.08495 1.00000
  O10 O 0.66015 0.32689 0.33127 1.00000
  O11 O 0.17728 0.85720 0.82008 1.00000
  O12 O 0.67137 0.40686 0.76451 1.00000
  O13 O 0.87461 0.28292 0.09169 1.00000
  O14 O 0.80877 0.71708 0.59169 1.00000
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