K2Be2H5
Alexandria ALEXAlex-ID: agm007133382 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1515_spg2
K2BeH4 KBeH3 Be
2024-01-27 18:07:57.736011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133382).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007133382
data_agm007133382
_cell_length_a 3.30659
_cell_length_b 9.97018
_cell_length_c 9.27992
_cell_angle_alpha 109.22873
_cell_angle_beta 111.30370
_cell_angle_gamma 89.77730
_cell_volume 266.78713
_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
K1 K 0.00000 0.00000 0.00000 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.02173 0.21381 0.52289 1.00000
K4 K 0.97827 0.78619 0.47711 1.00000
Be1 Be 0.31204 0.46186 0.31159 1.00000
Be2 Be 0.68796 0.53814 0.68841 1.00000
Be3 Be 0.71922 0.30005 0.21921 1.00000
Be4 Be 0.28078 0.69995 0.78079 1.00000
H1 H 0.64292 0.82975 0.13047 1.00000
H2 H 0.73323 0.89294 0.21287 1.00000
H3 H 0.26677 0.10706 0.78713 1.00000
H4 H 0.35708 0.17025 0.86953 1.00000
H5 H 0.70271 0.15350 0.20106 1.00000
H6 H 0.29729 0.84650 0.79894 1.00000
H7 H 0.27412 0.59310 0.27532 1.00000
H8 H 0.72588 0.40690 0.72468 1.00000
H9 H 0.50000 0.50000 0.50000 1.00000
H10 H 0.50000 0.00000 0.50000 1.00000
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