NbClO
Alexandria ALEXAlex-ID: agm005693533 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_11057_spg2
Nb3Cl5O2 NbO2 NbO
2023-06-18 05:18:42.662921
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693533).
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 agm005693533
data_agm005693533
_cell_length_a 3.20407
_cell_length_b 6.03971
_cell_length_c 12.83097
_cell_angle_alpha 86.18966
_cell_angle_beta 83.46430
_cell_angle_gamma 74.60992
_cell_volume 237.67076
_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 0.18929 0.52077 0.60982 1.00000
Nb2 Nb 0.50848 0.20930 0.25256 1.00000
Nb3 Nb 0.81071 0.47923 0.39018 1.00000
Nb4 Nb 0.49152 0.79070 0.74744 1.00000
Cl1 Cl 0.06633 0.23149 0.10114 1.00000
Cl2 Cl 0.26430 0.23355 0.76176 1.00000
Cl3 Cl 0.73570 0.76645 0.23824 1.00000
Cl4 Cl 0.93367 0.76851 0.89886 1.00000
O1 O 0.19040 0.65780 0.45795 1.00000
O2 O 0.99916 0.86447 0.64992 1.00000
O3 O 0.80960 0.34220 0.54205 1.00000
O4 O 0.00084 0.13553 0.35008 1.00000
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