B4H15
Alexandria ALEXAlex-ID: agm073024399 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B15_16_spg5
B2H5 BH9
2024-10-21 16:37:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073024399).
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 agm073024399
data_agm073024399
_cell_length_a 6.78526
_cell_length_b 6.78526
_cell_length_c 8.77471
_cell_angle_alpha 70.45921
_cell_angle_beta 109.54079
_cell_angle_gamma 116.68894
_cell_volume 331.91087
_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
B1 B 0.05063 0.96486 0.91353 1.00000
B2 B 0.38621 0.58117 0.27825 1.00000
B3 B 0.91407 0.54519 0.69926 1.00000
B4 B 0.07450 0.43926 0.34394 1.00000
B5 B 0.58117 0.38621 0.72175 1.00000
B6 B 0.43926 0.07450 0.65606 1.00000
B7 B 0.54519 0.91407 0.30074 1.00000
B8 B 0.96486 0.05063 0.08647 1.00000
H1 H 0.02375 0.58196 0.84536 1.00000
H2 H 0.88917 0.69171 0.58298 1.00000
H3 H 0.49505 0.17529 0.52563 1.00000
H4 H 0.13013 0.16117 0.84847 1.00000
H5 H 0.17529 0.49505 0.47437 1.00000
H6 H 0.87524 0.18478 0.00850 1.00000
H7 H 0.23694 0.97917 0.63868 1.00000
H8 H 0.86259 0.90169 0.19198 1.00000
H9 H 0.59452 0.44490 0.84092 1.00000
H10 H 0.46302 0.03479 0.30608 1.00000
H11 H 0.16117 0.13013 0.15153 1.00000
H12 H 0.90169 0.86259 0.80802 1.00000
H13 H 0.49532 0.49532 0.50000 1.00000
H14 H 0.03479 0.46302 0.69392 1.00000
H15 H 0.89942 0.89942 0.00000 1.00000
H16 H 0.50308 0.52251 0.60880 1.00000
H17 H 0.34691 0.75425 0.27545 1.00000
H18 H 0.97168 0.55280 0.24730 1.00000
H19 H 0.55280 0.97168 0.75270 1.00000
H20 H 0.96288 0.68963 0.80610 1.00000
H21 H 0.42480 0.18968 0.74849 1.00000
H22 H 0.58196 0.02375 0.15464 1.00000
H23 H 0.44490 0.59452 0.15908 1.00000
H24 H 0.18968 0.42480 0.25151 1.00000
H25 H 0.18478 0.87524 0.99150 1.00000
H26 H 0.97917 0.23694 0.36132 1.00000
H27 H 0.52251 0.50308 0.39120 1.00000
H28 H 0.69171 0.88917 0.41702 1.00000
H29 H 0.75425 0.34691 0.72455 1.00000
H30 H 0.68963 0.96288 0.19390 1.00000
