Be3H9O2
Alexandria ALEXAlex-ID: agm006190971 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_947_spg1
BeH4 H2 BeO
2024-02-01 18:03:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190971).
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 agm006190971
data_agm006190971
_cell_length_a 6.37461
_cell_length_b 4.36816
_cell_length_c 4.86847
_cell_angle_alpha 103.23817
_cell_angle_beta 120.16535
_cell_angle_gamma 69.70731
_cell_volume 109.68060
_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
O1 O 0.45676 0.72297 0.72933 1.00000
O2 O 0.52707 0.35664 0.34676 1.00000
Be1 Be 0.30842 0.66393 0.35752 1.00000
Be2 Be 0.94777 0.86106 0.93296 1.00000
Be3 Be 0.69345 0.42321 0.72685 1.00000
H1 H 0.97438 0.83787 0.37597 1.00000
H2 H 0.15714 0.27620 0.46419 1.00000
H3 H 0.37620 0.79137 0.86724 1.00000
H4 H 0.95543 0.87274 0.54988 1.00000
H5 H 0.77035 0.16531 0.94288 1.00000
H6 H 0.20418 0.87322 0.09053 1.00000
H7 H 0.12008 0.35444 0.59407 1.00000
H8 H 0.92102 0.53525 0.83212 1.00000
H9 H 0.58776 0.26579 0.18969 1.00000
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