Nd2(BH4)3
Alexandria ALEXAlex-ID: agm098551382 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C12_129_spg1
NdB4 NdH3 Nd(BH4)3
2025-04-28 21:53:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098551382).
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 agm098551382
data_agm098551382
_cell_length_a 7.76793
_cell_length_b 8.08311
_cell_length_c 7.91742
_cell_angle_alpha 57.00028
_cell_angle_beta 57.93651
_cell_angle_gamma 53.94127
_cell_volume 320.42920
_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
Nd1 Nd 0.30262 0.98689 0.19680 1.00000
Nd2 Nd 0.86388 0.94302 0.72004 1.00000
Nd3 Nd 0.33618 0.29989 0.34911 1.00000
Nd4 Nd 0.62905 0.70283 0.57187 1.00000
B1 B 0.25275 0.60346 0.88069 1.00000
B2 B 0.74751 0.45691 0.03051 1.00000
B3 B 0.95501 0.27869 0.43868 1.00000
B4 B 0.06338 0.71054 0.44566 1.00000
B5 B 0.70078 0.00490 0.11088 1.00000
B6 B 0.43153 0.04220 0.72807 1.00000
H1 H 0.24461 0.19057 0.71513 1.00000
H2 H 0.96168 0.45692 0.31942 1.00000
H3 H 0.61384 0.42495 0.21050 1.00000
H4 H 0.36774 0.98214 0.44268 1.00000
H5 H 0.26853 0.63773 0.38768 1.00000
H6 H 0.43315 0.46948 0.80651 1.00000
H7 H 0.96992 0.91095 0.38138 1.00000
H8 H 0.23548 0.78986 0.75676 1.00000
H9 H 0.93693 0.31730 0.03435 1.00000
H10 H 0.69628 0.82853 0.17463 1.00000
H11 H 0.47906 0.68899 0.41734 1.00000
H12 H 0.87637 0.00895 0.96864 1.00000
H13 H 0.69887 0.44990 0.91006 1.00000
H14 H 0.23408 0.59983 0.04587 1.00000
H15 H 0.01415 0.65278 0.36740 1.00000
H16 H 0.97536 0.22875 0.61014 1.00000
H17 H 0.39704 0.88068 0.87083 1.00000
H18 H 0.70874 0.02927 0.24847 1.00000
H19 H 0.47788 0.10836 0.80419 1.00000
H20 H 0.53247 0.16291 0.05609 1.00000
H21 H 0.99514 0.63471 0.63979 1.00000
H22 H 0.76560 0.30421 0.47844 1.00000
H23 H 0.73014 0.64006 0.97823 1.00000
H24 H 0.10425 0.57285 0.90315 1.00000
