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H2O

Alexandria ALEX

Alex-ID: agm070986187 · Space group: P1 (#1)

Basic Information

Formula
H2O
Alex-ID
agm070986187
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.74
ų
Cell a
4.0425
Å
Cell b
4.3882
Å
Cell c
7.2479
Å
α angle
85.83
°
β angle
77.68
°
γ angle
66.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2O
H
8.00 · 66.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-1.3496
eV/atom
Corrected total energy
-61.9454
eV
Raw total energy
-59.1362
eV

Electronic Structure

Indirect band gap
5.0301
eV
Direct band gap
5.0301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0570
μB

Additional Information

Prototype ID

AB2_8459_spg1

Decomposition

H2O

Computed at

2024-08-13 23:57:24.759996

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: agm070986187).

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 agm070986187
data_agm070986187
_cell_length_a     4.04253
_cell_length_b     4.38815
_cell_length_c     7.24792
_cell_angle_alpha  85.82868
_cell_angle_beta   77.67993
_cell_angle_gamma  66.00225
_cell_volume       114.73963
_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 0.44360 0.67581 0.54885 1.00000
  H2 H 0.96478 0.19369 0.61347 1.00000
  H3 H 0.20734 0.27700 0.14196 1.00000
  H4 H 0.21309 0.79916 0.08126 1.00000
  H5 H 0.35996 0.19292 0.59105 1.00000
  H6 H 0.32255 0.43472 0.30242 1.00000
  H7 H 0.78852 0.46903 0.38324 1.00000
  H8 H 0.23508 0.00770 0.89167 1.00000
  O1 O 0.30182 0.96769 0.01747 1.00000
  O2 O 0.12984 0.48065 0.22810 1.00000
  O3 O 0.20966 0.06493 0.64696 1.00000
  O4 O 0.58919 0.44733 0.49022 1.00000
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