Nb2HO5
Alexandria ALEXAlex-ID: agm005950558 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_870_spg63
Nb12O29 H2O NbH2
2023-07-10 13:01:18.096359
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005950558).
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 agm005950558
data_agm005950558
_cell_length_a 3.90471
_cell_length_b 5.81626
_cell_length_c 9.97839
_cell_angle_alpha 91.70038
_cell_angle_beta 90.00000
_cell_angle_gamma 109.61343
_cell_volume 213.36281
_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 0.85267 0.70534 0.42947 1.00000
Nb2 Nb 0.86784 0.73568 0.05566 1.00000
Nb3 Nb 0.14733 0.29466 0.57054 1.00000
Nb4 Nb 0.13216 0.26432 0.94434 1.00000
H1 H 0.95007 0.90013 0.71482 1.00000
H2 H 0.04993 0.09986 0.28518 1.00000
O1 O 0.96480 0.92960 0.87767 1.00000
O2 O 0.96837 0.93674 0.61540 1.00000
O3 O 0.31342 0.62683 0.46143 1.00000
O4 O 0.32201 0.64402 0.03402 1.00000
O5 O 0.81583 0.63166 0.24513 1.00000
O6 O 0.18417 0.36834 0.75487 1.00000
O7 O 0.68658 0.37316 0.53857 1.00000
O8 O 0.67799 0.35599 0.96598 1.00000
O9 O 0.03520 0.07040 0.12233 1.00000
O10 O 0.03163 0.06326 0.38461 1.00000
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