YB3H15N
Alexandria ALEXAlex-ID: agm005285155 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D15_2_spg36
YB3(H9N)2 Y(BH4)3
2023-06-10 10:03:31.109150
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285155).
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 agm005285155
data_agm005285155
_cell_length_a 5.49858
_cell_length_b 5.49858
_cell_length_c 12.54635
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 91.25968
_cell_volume 379.24006
_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
Y1 Y 0.71783 0.71783 0.86773 1.00000
Y2 Y 0.28217 0.28217 0.36773 1.00000
B1 B 0.79334 0.79334 0.06191 1.00000
B2 B 0.20666 0.20666 0.56191 1.00000
B3 B 0.21471 0.66320 0.84481 1.00000
B4 B 0.66320 0.21471 0.84481 1.00000
B5 B 0.78529 0.33680 0.34481 1.00000
B6 B 0.33680 0.78529 0.34481 1.00000
H1 H 0.16898 0.37808 0.13466 1.00000
H2 H 0.37808 0.16898 0.13466 1.00000
H3 H 0.83102 0.62192 0.63466 1.00000
H4 H 0.62192 0.83102 0.63466 1.00000
H5 H 0.09220 0.09220 0.15541 1.00000
H6 H 0.90780 0.90780 0.65541 1.00000
H7 H 0.92220 0.92220 0.00336 1.00000
H8 H 0.07780 0.07780 0.50336 1.00000
H9 H 0.83194 0.57916 0.03788 1.00000
H10 H 0.57916 0.83194 0.03788 1.00000
H11 H 0.16806 0.42084 0.53788 1.00000
H12 H 0.42084 0.16806 0.53788 1.00000
H13 H 0.83193 0.83193 0.15503 1.00000
H14 H 0.16807 0.16807 0.65503 1.00000
H15 H 0.34643 0.64880 0.76659 1.00000
H16 H 0.64880 0.34643 0.76659 1.00000
H17 H 0.65357 0.35120 0.26659 1.00000
H18 H 0.35120 0.65357 0.26659 1.00000
H19 H 0.06906 0.48954 0.84097 1.00000
H20 H 0.48954 0.06906 0.84097 1.00000
H21 H 0.93094 0.51046 0.34097 1.00000
H22 H 0.51046 0.93094 0.34097 1.00000
H23 H 0.32257 0.65015 0.93011 1.00000
H24 H 0.65015 0.32257 0.93011 1.00000
H25 H 0.67743 0.34985 0.43011 1.00000
H26 H 0.34985 0.67743 0.43011 1.00000
H27 H 0.11339 0.86013 0.84148 1.00000
H28 H 0.86013 0.11339 0.84148 1.00000
H29 H 0.88661 0.13987 0.34148 1.00000
H30 H 0.13987 0.88661 0.34148 1.00000
N1 N 0.22306 0.22306 0.17236 1.00000
N2 N 0.77694 0.77694 0.67236 1.00000
