NaCa(BH4)2
Alexandria ALEXAlex-ID: agm098367900 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_709_spg147
Ca(BH4)2 Na(BH)6 NaBH4 CaH2
2025-04-28 18:20:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098367900).
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 agm098367900
data_agm098367900
_cell_length_a 4.21812
_cell_length_b 4.21812
_cell_length_c 9.98803
_cell_angle_alpha 86.88696
_cell_angle_beta 93.11304
_cell_angle_gamma 119.94134
_cell_volume 153.69132
_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
Na1 Na 0.97801 0.97801 0.00000 1.00000
Ca1 Ca 0.00685 0.00685 0.50000 1.00000
B1 B 0.68544 0.32768 0.64669 1.00000
B2 B 0.32768 0.68544 0.35331 1.00000
H1 H 0.39359 0.08276 0.68789 1.00000
H2 H 0.61979 0.74229 0.31237 1.00000
H3 H 0.08276 0.39359 0.31211 1.00000
H4 H 0.74229 0.61979 0.68763 1.00000
H5 H 0.93107 0.27079 0.68805 1.00000
H6 H 0.27079 0.93107 0.31195 1.00000
H7 H 0.33807 0.67528 0.47885 1.00000
H8 H 0.67528 0.33807 0.52115 1.00000
Get direct link