U2B2H5
Alexandria ALEXAlex-ID: agm007138567 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_307_spg46
U(BH4)3 UB2 UH3
2024-10-21 20:42:09.500571
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007138567).
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 agm007138567
data_agm007138567
_cell_length_a 7.74877
_cell_length_b 7.74877
_cell_length_c 7.74877
_cell_angle_alpha 150.63317
_cell_angle_beta 142.53017
_cell_angle_gamma 48.30450
_cell_volume 138.25337
_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
U1 U 0.81181 0.37272 0.43910 1.00000
U2 U 0.18819 0.62728 0.56090 1.00000
U3 U 0.43362 0.87272 0.56090 1.00000
U4 U 0.56638 0.12728 0.43910 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
B2 B 0.50000 0.50000 0.00000 1.00000
B3 B 0.75205 0.75000 0.00205 1.00000
B4 B 0.24795 0.25000 0.99795 1.00000
H1 H 0.76207 0.76207 0.50000 1.00000
H2 H 0.23793 0.73793 0.00000 1.00000
H3 H 0.76207 0.26207 0.00000 1.00000
H4 H 0.23793 0.23793 0.50000 1.00000
H5 H 0.96720 0.84845 0.11876 1.00000
H6 H 0.03280 0.15155 0.88124 1.00000
H7 H 0.22969 0.34845 0.88124 1.00000
H8 H 0.77031 0.65155 0.11876 1.00000
H9 H 0.00000 0.00000 0.50000 1.00000
H10 H 0.00000 0.50000 0.00000 1.00000
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