Nb2B2H5
Alexandria ALEXAlex-ID: agm007180601 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1055_spg1
Nb3B4 BH9 NbH2
2024-01-03 07:22:50.209812
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007180601).
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
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# CIF generated by HEAS from Alexandria entry agm007180601
data_agm007180601
_cell_length_a 3.29020
_cell_length_b 6.65319
_cell_length_c 3.32614
_cell_angle_alpha 108.72274
_cell_angle_beta 100.55407
_cell_angle_gamma 98.48250
_cell_volume 66.10572
_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
H1 H 0.28784 0.57465 0.09395 1.00000
H2 H 0.71216 0.42535 0.90605 1.00000
H3 H 0.17978 0.37972 0.41513 1.00000
H4 H 0.82022 0.62028 0.58487 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.14471 0.24518 0.81859 1.00000
Nb2 Nb 0.85529 0.75482 0.18141 1.00000
B1 B 0.52891 0.95401 0.72455 1.00000
B2 B 0.47109 0.04599 0.27545 1.00000
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