CaBeH4
Alexandria ALEXAlex-ID: agm082995136 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_62_spg2
CaBeH4
2025-05-26 21:58:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082995136).
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 agm082995136
data_agm082995136
_cell_length_a 4.40804
_cell_length_b 4.40804
_cell_length_c 6.92931
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.28783
_cell_volume 116.26372
_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
Ca1 Ca 0.33319 0.66681 0.30675 1.00000
Ca2 Ca 0.66681 0.33319 0.80675 1.00000
Be1 Be 0.03361 0.96639 0.08274 1.00000
Be2 Be 0.96639 0.03361 0.58274 1.00000
H1 H 0.65848 0.82657 0.69133 1.00000
H2 H 0.34152 0.17343 0.19133 1.00000
H3 H 0.17343 0.34152 0.69133 1.00000
H4 H 0.82657 0.65848 0.19133 1.00000
H5 H 0.14816 0.85184 0.55597 1.00000
H6 H 0.85184 0.14816 0.05597 1.00000
H7 H 0.15548 0.84452 0.92397 1.00000
H8 H 0.84452 0.15548 0.42397 1.00000
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