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H2W2O7

Alexandria ALEX

Alex-ID: agm005262256 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
H2W2O7
Alex-ID
agm005262256
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
313.50
ų
Cell a
6.9037
Å
Cell b
7.0669
Å
Cell c
7.3131
Å
α angle
110.76
°
β angle
93.10
°
γ angle
107.25
°

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
0.1956
eV/atom
Formation energy
-1.7583
eV/atom
Corrected total energy
-172.8685
eV
Raw total energy
-145.6324
eV

Electronic Structure

Indirect band gap
3.0123
eV
Direct band gap
3.0392
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C7_1080_spg1

Decomposition

WO3 H2O

Computed at

2023-05-09 00:43:32.823882

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: agm005262256).

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 agm005262256
data_agm005262256
_cell_length_a     6.90371
_cell_length_b     7.06690
_cell_length_c     7.31310
_cell_angle_alpha  110.76298
_cell_angle_beta   93.10389
_cell_angle_gamma  107.25264
_cell_volume       313.49836
_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 0.65279 0.63494 0.05439 1.00000
  H2 H 0.34778 0.85590 0.54643 1.00000
  H3 H 0.33085 0.11795 0.02105 1.00000
  H4 H 0.91471 0.36924 0.76679 1.00000
  W1 W 0.95663 0.58056 0.51499 1.00000
  W2 W 0.06936 0.08207 0.55973 1.00000
  W3 W 0.41197 0.44636 0.37069 1.00000
  W4 W 0.93744 0.94399 0.01245 1.00000
  O1 O 0.76894 0.66063 0.97953 1.00000
  O2 O 0.20530 0.85169 0.50557 1.00000
  O3 O 0.07045 0.11067 0.81965 1.00000
  O4 O 0.67965 0.39954 0.41520 1.00000
  O5 O 0.03408 0.73082 0.78656 1.00000
  O6 O 0.46879 0.52456 0.16944 1.00000
  O7 O 0.25822 0.11263 0.13137 1.00000
  O8 O 0.93952 0.31865 0.62995 1.00000
  O9 O 0.95240 0.02599 0.28926 1.00000
  O10 O 0.47382 0.69483 0.57592 1.00000
  O11 O 0.74617 0.04832 0.97974 1.00000
  O12 O 0.31750 0.26143 0.54720 1.00000
  O13 O 0.85454 0.78821 0.47681 1.00000
  O14 O 0.10911 0.44100 0.34727 1.00000
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