Sc2BH7
Alexandria ALEXAlex-ID: agm006197829 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
ScB2 Sc(BH4)3 ScH2
2023-10-24 21:30:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197829).
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 agm006197829
data_agm006197829
_cell_length_a 4.33163
_cell_length_b 4.33667
_cell_length_c 6.00327
_cell_angle_alpha 111.15220
_cell_angle_beta 68.79393
_cell_angle_gamma 120.12801
_cell_volume 88.65515
_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
Sc1 Sc 0.35737 0.97233 0.84612 1.00000
Sc2 Sc 0.58910 0.73921 0.14749 1.00000
H1 H 0.07938 0.71962 0.14834 1.00000
H2 H 0.86717 0.99210 0.84530 1.00000
H3 H 0.33752 0.46235 0.84531 1.00000
H4 H 0.07914 0.24958 0.14842 1.00000
H5 H 0.47310 0.85503 0.49680 1.00000
H6 H 0.60904 0.24931 0.14833 1.00000
H7 H 0.86732 0.46209 0.84522 1.00000
B1 B 0.97324 0.35578 0.99684 1.00000
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