Th2B2H5
Alexandria ALEXAlex-ID: agm006994496 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_206_spg12
ThH3 Th4H15 ThB4
2024-10-21 21:25:19.457816
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006994496).
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 agm006994496
data_agm006994496
_cell_length_a 3.80539
_cell_length_b 4.89141
_cell_length_c 6.36453
_cell_angle_alpha 100.67969
_cell_angle_beta 67.58278
_cell_angle_gamma 116.94464
_cell_volume 97.61559
_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
Th1 Th 0.49665 0.22321 0.26450 1.00000
Th2 Th 0.50335 0.77679 0.73550 1.00000
B1 B 0.87436 0.34576 0.58066 1.00000
B2 B 0.12564 0.65424 0.41934 1.00000
H1 H 0.82389 0.35099 0.80736 1.00000
H2 H 0.17611 0.64901 0.19264 1.00000
H3 H 0.46466 0.21852 0.63448 1.00000
H4 H 0.53534 0.78148 0.36552 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
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