BeB2H7
Alexandria ALEXAlex-ID: agm006197870 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_825_spg1
BeB2 Be(BH4)2
2024-01-02 04:27:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197870).
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 agm006197870
data_agm006197870
_cell_length_a 3.79368
_cell_length_b 3.48818
_cell_length_c 6.93741
_cell_angle_alpha 126.87385
_cell_angle_beta 95.51017
_cell_angle_gamma 107.86566
_cell_volume 64.99516
_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 0.09476 0.62686 0.05147 1.00000
B1 B 0.24804 0.04545 0.86903 1.00000
B2 B 0.61446 0.64291 0.17717 1.00000
H1 H 0.87622 0.46551 0.19655 1.00000
H2 H 0.91394 0.01197 0.80784 1.00000
H3 H 0.34990 0.93134 0.68873 1.00000
H4 H 0.87974 0.01685 0.18491 1.00000
H5 H 0.60239 0.64433 0.35923 1.00000
H6 H 0.50846 0.03943 0.29731 1.00000
H7 H 0.14449 0.63274 0.83593 1.00000
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