MgB2H7
Alexandria ALEXAlex-ID: agm006197894 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_807_spg1
MgB2 Mg(BH4)2
2023-10-17 20:32:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197894).
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 agm006197894
data_agm006197894
_cell_length_a 4.12957
_cell_length_b 3.69689
_cell_length_c 8.37166
_cell_angle_alpha 117.89761
_cell_angle_beta 73.57819
_cell_angle_gamma 119.22475
_cell_volume 98.33135
_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
H1 H 0.97570 0.70320 0.51092 1.00000
H2 H 0.79359 0.68571 0.56571 1.00000
H3 H 0.29057 0.10529 0.80837 1.00000
H4 H 0.18761 0.39557 0.21929 1.00000
H5 H 0.70237 0.58804 0.22903 1.00000
H6 H 0.54596 0.98638 0.23057 1.00000
H7 H 0.82960 0.47510 0.82390 1.00000
Mg1 Mg 0.88262 0.16260 0.01812 1.00000
B1 B 0.53430 0.37014 0.91308 1.00000
B2 B 0.49005 0.58534 0.14918 1.00000
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