TaBeH6
Alexandria ALEXAlex-ID: agm076017686 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_24_spg2
TaH5 BeH2 TaBeH
2025-06-25 17:42:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076017686).
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 agm076017686
data_agm076017686
_cell_length_a 3.94268
_cell_length_b 3.93759
_cell_length_c 4.44655
_cell_angle_alpha 65.66105
_cell_angle_beta 65.40743
_cell_angle_gamma 74.60502
_cell_volume 56.82160
_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
Ta1 Ta 0.10030 0.09947 0.94826 1.00000
Be1 Be 0.39256 0.39200 0.18408 1.00000
H1 H 0.61418 0.16875 0.89065 1.00000
H2 H 0.29815 0.73868 0.26401 1.00000
H3 H 0.13736 0.13738 0.49434 1.00000
H4 H 0.79808 0.79996 0.31610 1.00000
H5 H 0.17079 0.61310 0.88909 1.00000
H6 H 0.73858 0.30066 0.26347 1.00000
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