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H2O

Alexandria ALEX

Alex-ID: agm071246789 · Space group: P4_12_12 (#92)

Basic Information

Formula
H2O
Alex-ID
agm071246789
Elements
2
Sites
12
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
117.70
ų
Cell a
4.3730
Å
Cell b
4.3730
Å
Cell c
6.1547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.3814
eV/atom
Corrected total energy
-62.3280
eV
Raw total energy
-59.5188
eV

Electronic Structure

Indirect band gap
5.4091
eV
Direct band gap
5.4091
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_490_spg96

Decomposition

H2O

Computed at

2024-12-31 06:03:28

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: agm071246789).

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 agm071246789
data_agm071246789
_cell_length_a     4.37298
_cell_length_b     4.37298
_cell_length_c     6.15468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.69545
_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 0.55528 0.25540 0.34138 1.00000
  H2 H 0.94472 0.75540 0.90862 1.00000
  H3 H 0.44472 0.74460 0.84138 1.00000
  H4 H 0.05528 0.24460 0.40862 1.00000
  H5 H 0.75540 0.94472 0.09138 1.00000
  H6 H 0.74460 0.44472 0.15862 1.00000
  H7 H 0.25540 0.55528 0.65862 1.00000
  H8 H 0.24460 0.05528 0.59138 1.00000
  O1 O 0.74639 0.25361 0.25000 1.00000
  O2 O 0.75361 0.75361 0.00000 1.00000
  O3 O 0.25361 0.74639 0.75000 1.00000
  O4 O 0.24639 0.24639 0.50000 1.00000
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