ThB2H7
Alexandria ALEXAlex-ID: agm006197902 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_812_spg8
Th(BH4)4 Th4H15 ThB4
2024-01-02 09:58:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197902).
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 agm006197902
data_agm006197902
_cell_length_a 6.69858
_cell_length_b 7.42570
_cell_length_c 7.42561
_cell_angle_alpha 32.25515
_cell_angle_beta 33.34223
_cell_angle_gamma 33.34227
_cell_volume 97.32286
_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
H1 H 0.69282 0.65584 0.65584 1.00000
H2 H 0.03979 0.85195 0.36572 1.00000
H3 H 0.39655 0.11728 0.11727 1.00000
H4 H 0.55098 0.85253 0.85254 1.00000
H5 H 0.92173 0.59077 0.11800 1.00000
H6 H 0.03979 0.36572 0.85195 1.00000
H7 H 0.92173 0.11800 0.59077 1.00000
B1 B 0.83400 0.68186 0.68186 1.00000
B2 B 0.14058 0.28654 0.28654 1.00000
Th1 Th 0.96219 0.97962 0.97962 1.00000
Get direct link