TaBe3H8
Alexandria ALEXAlex-ID: agm076119259 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_342_spg8
TaH5 BeH2 TaBeH
2025-05-27 06:48:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076119259).
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 agm076119259
data_agm076119259
_cell_length_a 4.20986
_cell_length_b 4.79807
_cell_length_c 5.78012
_cell_angle_alpha 115.67273
_cell_angle_beta 112.54245
_cell_angle_gamma 104.00535
_cell_volume 84.70753
_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 0.04344 0.07346 0.99587 1.00000
Be1 Be 0.31698 0.62029 0.91710 1.00000
Be2 Be 0.83065 0.44924 0.33199 1.00000
Be3 Be 0.29926 0.76696 0.35217 1.00000
H1 H 0.99468 0.79327 0.39353 1.00000
H2 H 0.48082 0.48327 0.33496 1.00000
H3 H 0.64565 0.04799 0.67318 1.00000
H4 H 0.00882 0.63306 0.69099 1.00000
H5 H 0.65821 0.66830 0.89558 1.00000
H6 H 0.27694 0.27603 0.85436 1.00000
H7 H 0.38739 0.94297 0.20822 1.00000
H8 H 0.05716 0.24516 0.35205 1.00000
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