Nb2(H3O)3
Alexandria ALEXAlex-ID: agm006190972 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_775_spg1
Nb12O29 H2O NbH2
2024-02-02 07:58:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190972).
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 agm006190972
data_agm006190972
_cell_length_a 7.78075
_cell_length_b 5.58926
_cell_length_c 9.78640
_cell_angle_alpha 109.23143
_cell_angle_beta 54.85645
_cell_angle_gamma 154.39225
_cell_volume 126.91099
_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
Nb1 Nb 0.42771 0.83637 0.86072 1.00000
Nb2 Nb 0.62357 0.31931 0.09127 1.00000
O1 O 0.02538 0.42506 0.28964 1.00000
O2 O 0.99103 0.09178 0.03590 1.00000
O3 O 0.98842 0.37847 0.56958 1.00000
H1 H 0.27860 0.16675 0.38157 1.00000
H2 H 0.03898 0.41848 0.38384 1.00000
H3 H 0.02275 0.63626 0.11726 1.00000
H4 H 0.39697 0.80753 0.47129 1.00000
H5 H 0.94798 0.89684 0.75509 1.00000
H6 H 0.07941 0.97923 0.37790 1.00000
H7 H 0.10635 0.17612 0.69636 1.00000
H8 H 0.09721 0.70028 0.81855 1.00000
H9 H 0.97563 0.16752 0.15104 1.00000
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