Sc2(BH3)3
Alexandria ALEXAlex-ID: agm006192255 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1502_spg1
ScB2 Sc(BH4)3 ScH2
2024-02-01 19:24:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192255).
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 agm006192255
data_agm006192255
_cell_length_a 11.30593
_cell_length_b 14.68501
_cell_length_c 8.09044
_cell_angle_alpha 26.93656
_cell_angle_beta 168.30638
_cell_angle_gamma 156.94782
_cell_volume 105.82934
_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 0.38596 0.74342 0.78127 1.00000
Sc2 Sc 0.56673 0.23418 0.12221 1.00000
B1 B 0.41883 0.81976 0.28186 1.00000
B2 B 0.89707 0.97099 0.85996 1.00000
B3 B 0.69165 0.36482 0.62813 1.00000
H1 H 0.23590 0.90854 0.50748 1.00000
H2 H 0.12413 0.37991 0.09859 1.00000
H3 H 0.56545 0.93004 0.16851 1.00000
H4 H 0.80780 0.74963 0.58280 1.00000
H5 H 0.42023 0.63162 0.54683 1.00000
H6 H 0.15824 0.17659 0.18241 1.00000
H7 H 0.26565 0.19682 0.00776 1.00000
H8 H 0.87029 0.36184 0.02144 1.00000
H9 H 0.59206 0.53184 0.21076 1.00000
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