KCa(BeH4)2
Alexandria ALEXAlex-ID: agm007405482 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_35_spg2
CaH10 KBeH3 CaBeH4 BeH2
2025-05-27 06:55:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007405482).
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 agm007405482
data_agm007405482
_cell_length_a 5.13888
_cell_length_b 4.04426
_cell_length_c 7.78549
_cell_angle_alpha 77.79743
_cell_angle_beta 63.58345
_cell_angle_gamma 60.14428
_cell_volume 125.66767
_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
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
Be1 Be 0.18358 0.38623 0.33466 1.00000
Be2 Be 0.81642 0.61377 0.66534 1.00000
H1 H 0.99969 0.24269 0.53441 1.00000
H2 H 0.47966 0.04932 0.33635 1.00000
H3 H 0.00031 0.75731 0.46559 1.00000
H4 H 0.37201 0.60407 0.23144 1.00000
H5 H 0.62799 0.39593 0.76856 1.00000
H6 H 0.00488 0.39845 0.23595 1.00000
H7 H 0.99512 0.60155 0.76405 1.00000
H8 H 0.52034 0.95068 0.66365 1.00000
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