Nb2(H3N)3
Alexandria ALEXAlex-ID: agm006199573 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_440_spg2
H9N NbN
2024-02-07 16:12:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199573).
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 agm006199573
data_agm006199573
_cell_length_a 3.04770
_cell_length_b 3.04182
_cell_length_c 35.27681
_cell_angle_alpha 57.25908
_cell_angle_beta 148.72876
_cell_angle_gamma 120.08622
_cell_volume 142.21848
_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 0.64161 0.28506 0.84688 1.00000
Nb2 Nb 0.44810 0.52932 0.16245 1.00000
N1 N 0.73431 0.74438 0.23090 1.00000
N2 N 0.80922 0.97843 0.97790 1.00000
N3 N 0.33689 0.07366 0.77650 1.00000
H1 H 0.25806 0.64466 0.28871 1.00000
H2 H 0.14412 0.09427 0.56753 1.00000
H3 H 0.45016 0.10910 0.01594 1.00000
H4 H 0.85290 0.90147 0.43383 1.00000
H5 H 0.23448 0.00385 0.59812 1.00000
H6 H 0.74882 0.97557 0.40276 1.00000
H7 H 0.82019 0.17622 0.71869 1.00000
H8 H 0.82831 0.82368 0.01379 1.00000
H9 H 0.69285 0.66033 0.96602 1.00000
Get direct link