Mg(BH3)2
Alexandria ALEXAlex-ID: agm005233525 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6093_spg14
MgB2 Mg(BH4)2
2024-10-19 02:24:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233525).
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 agm005233525
data_agm005233525
_cell_length_a 8.15665
_cell_length_b 8.08135
_cell_length_c 5.30271
_cell_angle_alpha 90.04950
_cell_angle_beta 74.55910
_cell_angle_gamma 90.01344
_cell_volume 336.92051
_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 0.09762 0.47719 0.25335 1.00000
Mg2 Mg 0.40259 0.80072 0.99556 1.00000
Mg3 Mg 0.90244 0.97699 0.99620 1.00000
Mg4 Mg 0.59797 0.30137 0.25229 1.00000
B1 B 0.18678 0.88201 0.84158 1.00000
B2 B 0.57041 0.01377 0.11570 1.00000
B3 B 0.07024 0.76401 0.11602 1.00000
B4 B 0.92958 0.26393 0.13448 1.00000
B5 B 0.81312 0.38224 0.40889 1.00000
B6 B 0.42947 0.51403 0.13420 1.00000
B7 B 0.31320 0.39564 0.40833 1.00000
B8 B 0.68700 0.89535 0.84140 1.00000
H1 H 0.43860 0.95846 0.26598 1.00000
H2 H 0.28649 0.78835 0.69071 1.00000
H3 H 0.84725 0.23541 0.97281 1.00000
H4 H 0.93851 0.81947 0.26642 1.00000
H5 H 0.47298 0.64313 0.22397 1.00000
H6 H 0.73056 0.49752 0.35076 1.00000
H7 H 0.78688 0.98876 0.69059 1.00000
H8 H 0.38937 0.33165 0.55461 1.00000
H9 H 0.26951 0.99712 0.90003 1.00000
H10 H 0.65281 0.04247 0.27713 1.00000
H11 H 0.02627 0.63500 0.02659 1.00000
H12 H 0.97310 0.13492 0.22411 1.00000
H13 H 0.11093 0.94584 0.69480 1.00000
H14 H 0.52653 0.14269 0.02622 1.00000
H15 H 0.06156 0.31887 0.98417 1.00000
H16 H 0.15276 0.73553 0.27732 1.00000
H17 H 0.71314 0.28886 0.55959 1.00000
H18 H 0.34698 0.54238 0.97278 1.00000
H19 H 0.21342 0.48900 0.55969 1.00000
H20 H 0.61125 0.83130 0.69448 1.00000
H21 H 0.88921 0.44602 0.55561 1.00000
H22 H 0.56144 0.45915 0.98355 1.00000
H23 H 0.76956 0.78032 0.90013 1.00000
H24 H 0.23047 0.28052 0.34992 1.00000
