Nb4H3N
Alexandria ALEXAlex-ID: agm006407635 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_1270_spg13
NbH Nb2N NbH2
2024-05-04 01:37:52.265548
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006407635).
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 agm006407635
data_agm006407635
_cell_length_a 6.19511
_cell_length_b 5.21474
_cell_length_c 5.46401
_cell_angle_alpha 70.00124
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 165.87559
_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 0.37351 0.49599 0.24506 1.00000
Nb2 Nb 0.12439 0.99755 0.25195 1.00000
Nb3 Nb 0.62649 0.99599 0.24506 1.00000
Nb4 Nb 0.87561 0.49755 0.25195 1.00000
Nb5 Nb 0.12439 0.50245 0.74805 1.00000
Nb6 Nb 0.37351 0.00401 0.75494 1.00000
Nb7 Nb 0.87561 0.00245 0.74805 1.00000
Nb8 Nb 0.62649 0.50401 0.75494 1.00000
H1 H 0.62412 0.75000 0.00000 1.00000
H2 H 0.37588 0.25000 0.00000 1.00000
H3 H 0.37726 0.75000 0.50000 1.00000
H4 H 0.87202 0.75000 0.50000 1.00000
H5 H 0.62274 0.25000 0.50000 1.00000
H6 H 0.12798 0.25000 0.50000 1.00000
N1 N 0.12361 0.75000 0.00000 1.00000
N2 N 0.87639 0.25000 0.00000 1.00000
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