BeNbH4
Alexandria ALEXAlex-ID: agm079028153 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_850_spg2
NbH2 BeH2
2025-05-28 01:05:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079028153).
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 agm079028153
data_agm079028153
_cell_length_a 4.61290
_cell_length_b 4.54067
_cell_length_c 4.95871
_cell_angle_alpha 103.92271
_cell_angle_beta 105.98690
_cell_angle_gamma 108.31880
_cell_volume 88.48559
_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 0.76948 0.81180 0.76798 1.00000
Be2 Be 0.23052 0.18820 0.23202 1.00000
Nb1 Nb 0.63822 0.87877 0.24991 1.00000
Nb2 Nb 0.36178 0.12123 0.75009 1.00000
H1 H 0.56351 0.25252 0.47637 1.00000
H2 H 0.43649 0.74748 0.52363 1.00000
H3 H 0.22828 0.88479 0.99441 1.00000
H4 H 0.77172 0.11521 0.00559 1.00000
H5 H 0.26982 0.41981 0.04887 1.00000
H6 H 0.73018 0.58019 0.95113 1.00000
H7 H 0.06998 0.25891 0.47680 1.00000
H8 H 0.93002 0.74109 0.52320 1.00000
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