Ta2BH7
Alexandria ALEXAlex-ID: agm006197843 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1116_spg8
TaH5 TaB H2
2023-10-25 03:00:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197843).
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
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# CIF generated by HEAS from Alexandria entry agm006197843
data_agm006197843
_cell_length_a 5.14454
_cell_length_b 5.10457
_cell_length_c 5.14939
_cell_angle_alpha 115.27246
_cell_angle_beta 65.19381
_cell_angle_gamma 140.44265
_cell_volume 76.91100
_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 0.27857 0.97139 0.44226 1.00000
H2 H 0.84742 0.84475 0.78294 1.00000
H3 H 0.34036 0.37244 0.79054 1.00000
H4 H 0.07154 0.15976 0.18484 1.00000
H5 H 0.49550 0.75863 0.49613 1.00000
H6 H 0.63861 0.46167 0.11349 1.00000
H7 H 0.90432 0.35455 0.71840 1.00000
B1 B 0.87375 0.39204 0.00372 1.00000
Ta1 Ta 0.29804 0.97662 0.80257 1.00000
Ta2 Ta 0.48429 0.76554 0.13329 1.00000
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