NbHO3
Alexandria ALEXAlex-ID: agm005282590 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_9668_spg1
H2O Nb2O5
2023-05-08 05:46:27.752692
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282590).
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 agm005282590
data_agm005282590
_cell_length_a 6.66860
_cell_length_b 7.07604
_cell_length_c 6.21566
_cell_angle_alpha 102.08038
_cell_angle_beta 98.78044
_cell_angle_gamma 120.21192
_cell_volume 236.01822
_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 0.22479 0.63388 0.56629 1.00000
Nb2 Nb 0.03476 0.50687 0.97481 1.00000
Nb3 Nb 0.56311 0.39454 0.56199 1.00000
Nb4 Nb 0.88951 0.93202 0.50296 1.00000
H1 H 0.38124 0.90130 0.51170 1.00000
H2 H 0.48511 0.18897 0.29772 1.00000
H3 H 0.58505 0.39078 0.99909 1.00000
H4 H 0.90709 0.07260 0.93714 1.00000
O1 O 0.98595 0.69926 0.31389 1.00000
O2 O 0.17296 0.87727 0.76866 1.00000
O3 O 0.23551 0.20422 0.53688 1.00000
O4 O 0.57422 0.68692 0.59782 1.00000
O5 O 0.65129 0.35529 0.87648 1.00000
O6 O 0.75685 0.98814 0.28423 1.00000
O7 O 0.89043 0.42317 0.60206 1.00000
O8 O 0.15039 0.45206 0.24571 1.00000
O9 O 0.72870 0.58434 0.31204 1.00000
O10 O 0.31469 0.60961 0.87885 1.00000
O11 O 0.92129 0.14388 0.81585 1.00000
O12 O 0.07475 0.80605 0.95111 1.00000
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