Be2Nb2H5
Alexandria ALEXAlex-ID: agm007185296 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_984_spg2
BeNbH NbH2 BeH2
2024-01-30 08:04:17.875087
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007185296).
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 agm007185296
data_agm007185296
_cell_length_a 2.86462
_cell_length_b 6.80130
_cell_length_c 4.18140
_cell_angle_alpha 116.01251
_cell_angle_beta 90.00000
_cell_angle_gamma 102.15714
_cell_volume 71.17544
_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
Be1 Be 0.06619 0.13238 0.75782 1.00000
Be2 Be 0.93381 0.86762 0.24218 1.00000
Nb1 Nb 0.37336 0.74673 0.66404 1.00000
Nb2 Nb 0.62664 0.25327 0.33596 1.00000
H1 H 0.35912 0.71824 0.12810 1.00000
H2 H 0.64088 0.28176 0.87190 1.00000
H3 H 0.22231 0.44463 0.65388 1.00000
H4 H 0.77769 0.55537 0.34612 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
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