H2O
Alexandria ALEXAlex-ID: agm005221791 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_242_spg19
H2O
2024-10-04 21:46:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221791).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005221791
data_agm005221791
_cell_length_a 3.96588
_cell_length_b 8.11280
_cell_length_c 8.29804
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 266.98465
_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 0.14586 0.07548 0.59676 1.00000
H2 H 0.51492 0.54546 0.15608 1.00000
H3 H 0.38494 0.66165 0.66430 1.00000
H4 H 0.06593 0.21817 0.47615 1.00000
H5 H 0.33639 0.22397 0.96442 1.00000
H6 H 0.77262 0.08860 0.21624 1.00000
H7 H 0.66361 0.72397 0.53558 1.00000
H8 H 0.98508 0.45454 0.65608 1.00000
H9 H 0.22738 0.58860 0.28376 1.00000
H10 H 0.61506 0.16165 0.83570 1.00000
H11 H 0.88494 0.83835 0.33570 1.00000
H12 H 0.48508 0.04546 0.34392 1.00000
H13 H 0.93407 0.71817 0.02385 1.00000
H14 H 0.64586 0.42452 0.40324 1.00000
H15 H 0.27262 0.41140 0.78376 1.00000
H16 H 0.43407 0.78183 0.97615 1.00000
H17 H 0.11506 0.33835 0.16430 1.00000
H18 H 0.72738 0.91140 0.71624 1.00000
H19 H 0.35414 0.92452 0.09676 1.00000
H20 H 0.56593 0.28183 0.52385 1.00000
H21 H 0.83639 0.27603 0.03558 1.00000
H22 H 0.01492 0.95454 0.84392 1.00000
H23 H 0.16361 0.77603 0.46442 1.00000
H24 H 0.85414 0.57548 0.90324 1.00000
O1 O 0.62637 0.99750 0.25659 1.00000
O2 O 0.12637 0.50250 0.74341 1.00000
O3 O 0.87363 0.00250 0.75659 1.00000
O4 O 0.75471 0.63664 0.99596 1.00000
O5 O 0.01571 0.23888 0.11165 1.00000
O6 O 0.74529 0.36336 0.49596 1.00000
O7 O 0.51571 0.26112 0.88835 1.00000
O8 O 0.37363 0.49750 0.24341 1.00000
O9 O 0.98429 0.73888 0.38835 1.00000
O10 O 0.24529 0.13664 0.50404 1.00000
O11 O 0.48429 0.76112 0.61165 1.00000
O12 O 0.25471 0.86336 0.00404 1.00000
