Ca(BH2)2
Alexandria ALEXAlex-ID: agm005252950 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2441_spg141
Ca(BH4)2 Ca(BH)12 CaH2
2023-05-11 07:10:49.565735
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005252950).
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 agm005252950
data_agm005252950
_cell_length_a 9.35398
_cell_length_b 7.80425
_cell_length_c 7.78833
_cell_angle_alpha 73.72525
_cell_angle_beta 53.21543
_cell_angle_gamma 53.05933
_cell_volume 361.11581
_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 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.62500 0.62500 0.12500 1.00000
Ca3 Ca 0.12500 0.62500 0.62500 1.00000
Ca4 Ca 0.62500 0.12500 0.62500 1.00000
B1 B 0.27555 0.63908 0.81030 1.00000
B2 B 0.63908 0.27555 0.27506 1.00000
B3 B 0.27506 0.81030 0.63908 1.00000
B4 B 0.97445 0.61092 0.43970 1.00000
B5 B 0.81030 0.27506 0.27555 1.00000
B6 B 0.61092 0.97445 0.97494 1.00000
B7 B 0.97494 0.43970 0.61092 1.00000
B8 B 0.43970 0.97494 0.97445 1.00000
H1 H 0.16862 0.56141 0.89386 1.00000
H2 H 0.56141 0.16862 0.37612 1.00000
H3 H 0.37612 0.89386 0.56141 1.00000
H4 H 0.08138 0.68859 0.35614 1.00000
H5 H 0.89386 0.37612 0.16862 1.00000
H6 H 0.68859 0.08138 0.87388 1.00000
H7 H 0.87388 0.35614 0.68859 1.00000
H8 H 0.35614 0.87388 0.08138 1.00000
H9 H 0.37725 0.56131 0.89368 1.00000
H10 H 0.56131 0.37725 0.16776 1.00000
H11 H 0.16776 0.89368 0.56131 1.00000
H12 H 0.87275 0.68869 0.35632 1.00000
H13 H 0.89368 0.16776 0.37725 1.00000
H14 H 0.68869 0.87275 0.08224 1.00000
H15 H 0.08224 0.35632 0.68869 1.00000
H16 H 0.35632 0.08224 0.87275 1.00000
