Mg(BH3)2
Alexandria ALEXAlex-ID: agm005681948 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1715_spg2
MgB2 Mg(BH4)2
2023-06-14 21:03:26.913327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681948).
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 agm005681948
data_agm005681948
_cell_length_a 5.25975
_cell_length_b 4.83053
_cell_length_c 5.15043
_cell_angle_alpha 48.92008
_cell_angle_beta 46.95433
_cell_angle_gamma 48.60051
_cell_volume 66.49327
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
B1 B 0.64505 0.47264 0.54814 1.00000
B2 B 0.35495 0.52736 0.45186 1.00000
H1 H 0.51626 0.70065 0.68212 1.00000
H2 H 0.94710 0.49984 0.26268 1.00000
H3 H 0.73789 0.12874 0.77843 1.00000
H4 H 0.48374 0.29935 0.31788 1.00000
H5 H 0.05290 0.50016 0.73732 1.00000
H6 H 0.26211 0.87126 0.22157 1.00000
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