NaTh(BH4)4
Alexandria ALEXAlex-ID: agm006755243 · Space group: P-42c (#112)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D16_15_spg112
Na(BH)6 Th4H15 Th(BH4)4 NaBH4
2024-08-26 04:55:18.684729
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006755243).
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 agm006755243
data_agm006755243
_cell_length_a 7.22353
_cell_length_b 7.22353
_cell_length_c 8.29155
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 432.64811
_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
Na1 Na 0.00000 0.00000 0.25000 1.00000
Na2 Na 0.00000 0.00000 0.75000 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Th2 Th 0.50000 0.50000 0.50000 1.00000
B1 B 0.79709 0.69570 0.55362 1.00000
B2 B 0.20291 0.30430 0.55362 1.00000
B3 B 0.30430 0.79709 0.44638 1.00000
B4 B 0.69570 0.20291 0.44638 1.00000
B5 B 0.20291 0.69570 0.94638 1.00000
B6 B 0.79709 0.30430 0.94638 1.00000
B7 B 0.30430 0.20291 0.05362 1.00000
B8 B 0.69570 0.79709 0.05362 1.00000
H1 H 0.76506 0.67645 0.40659 1.00000
H2 H 0.23494 0.32355 0.40659 1.00000
H3 H 0.32355 0.76506 0.59341 1.00000
H4 H 0.67645 0.23494 0.59341 1.00000
H5 H 0.23494 0.67645 0.09341 1.00000
H6 H 0.76506 0.32355 0.09341 1.00000
H7 H 0.32355 0.23494 0.90659 1.00000
H8 H 0.67645 0.76506 0.90659 1.00000
H9 H 0.65958 0.77217 0.61233 1.00000
H10 H 0.34042 0.22783 0.61233 1.00000
H11 H 0.46130 0.80695 0.38835 1.00000
H12 H 0.53870 0.19305 0.38835 1.00000
H13 H 0.19305 0.53870 0.88835 1.00000
H14 H 0.80695 0.46130 0.88835 1.00000
H15 H 0.22783 0.34042 0.11233 1.00000
H16 H 0.77217 0.65958 0.11233 1.00000
H17 H 0.94049 0.77820 0.57404 1.00000
H18 H 0.05951 0.22180 0.57404 1.00000
H19 H 0.22180 0.94049 0.42596 1.00000
H20 H 0.77820 0.05951 0.42596 1.00000
H21 H 0.05951 0.77820 0.92596 1.00000
H22 H 0.94049 0.22180 0.92596 1.00000
H23 H 0.22180 0.05951 0.07404 1.00000
H24 H 0.77820 0.94049 0.07404 1.00000
H25 H 0.80695 0.53870 0.61165 1.00000
H26 H 0.19305 0.46130 0.61165 1.00000
H27 H 0.22783 0.65958 0.38767 1.00000
H28 H 0.77217 0.34042 0.38767 1.00000
H29 H 0.34042 0.77217 0.88767 1.00000
H30 H 0.65958 0.22783 0.88767 1.00000
H31 H 0.46130 0.19305 0.11165 1.00000
H32 H 0.53870 0.80695 0.11165 1.00000
