Mo2H2O7
Alexandria ALEXAlex-ID: agm005255133 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_1079_spg11
MoO3 H2O
2023-05-08 22:46:54.969904
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255133).
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 agm005255133
data_agm005255133
_cell_length_a 3.76762
_cell_length_b 7.85901
_cell_length_c 9.80896
_cell_angle_alpha 68.68368
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 270.57115
_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
Mo1 Mo 0.25000 0.81718 0.98214 1.00000
Mo2 Mo 0.75000 0.18282 0.01786 1.00000
Mo3 Mo 0.75000 0.85048 0.44934 1.00000
Mo4 Mo 0.25000 0.14952 0.55066 1.00000
H1 H 0.75000 0.55270 0.71361 1.00000
H2 H 0.25000 0.44730 0.28639 1.00000
H3 H 0.75000 0.66574 0.29619 1.00000
H4 H 0.25000 0.33426 0.70381 1.00000
O1 O 0.75000 0.68100 0.64302 1.00000
O2 O 0.25000 0.31900 0.35698 1.00000
O3 O 0.25000 0.65787 0.90146 1.00000
O4 O 0.75000 0.34213 0.09854 1.00000
O5 O 0.75000 0.90238 0.97088 1.00000
O6 O 0.25000 0.09762 0.02912 1.00000
O7 O 0.25000 0.67895 0.16872 1.00000
O8 O 0.75000 0.32105 0.83128 1.00000
O9 O 0.25000 0.91553 0.47227 1.00000
O10 O 0.75000 0.08447 0.52773 1.00000
O11 O 0.25000 0.02005 0.74244 1.00000
O12 O 0.75000 0.97995 0.25756 1.00000
O13 O 0.75000 0.63751 0.40250 1.00000
O14 O 0.25000 0.36249 0.59750 1.00000
