Ba(TaH3)2
Alexandria ALEXAlex-ID: agm070977844 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_5860_spg212
BaTaH6 Ta2H BaH2
2024-08-06 21:11:48.477606
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070977844).
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 agm070977844
data_agm070977844
_cell_length_a 7.90507
_cell_length_b 7.90507
_cell_length_c 7.90507
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 493.98935
_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
Ba1 Ba 0.12500 0.12500 0.12500 1.00000
Ba2 Ba 0.37500 0.87500 0.62500 1.00000
Ba3 Ba 0.87500 0.62500 0.37500 1.00000
Ba4 Ba 0.62500 0.37500 0.87500 1.00000
Ta1 Ta 0.85239 0.85239 0.85239 1.00000
Ta2 Ta 0.64761 0.14761 0.35239 1.00000
Ta3 Ta 0.14761 0.35239 0.64761 1.00000
Ta4 Ta 0.35239 0.64761 0.14761 1.00000
Ta5 Ta 0.10239 0.60239 0.89761 1.00000
Ta6 Ta 0.39761 0.39761 0.39761 1.00000
Ta7 Ta 0.60239 0.89761 0.10239 1.00000
Ta8 Ta 0.89761 0.10239 0.60239 1.00000
H1 H 0.48119 0.19582 0.51518 1.00000
H2 H 0.01881 0.80418 0.01518 1.00000
H3 H 0.51881 0.69582 0.98482 1.00000
H4 H 0.98119 0.30418 0.48482 1.00000
H5 H 0.51518 0.48119 0.19582 1.00000
H6 H 0.01518 0.01881 0.80418 1.00000
H7 H 0.98482 0.51881 0.69582 1.00000
H8 H 0.48482 0.98119 0.30418 1.00000
H9 H 0.19582 0.51518 0.48119 1.00000
H10 H 0.80418 0.01518 0.01881 1.00000
H11 H 0.69582 0.98482 0.51881 1.00000
H12 H 0.30418 0.48482 0.98119 1.00000
H13 H 0.44582 0.23119 0.23482 1.00000
H14 H 0.05418 0.76881 0.73482 1.00000
H15 H 0.94582 0.26881 0.76518 1.00000
H16 H 0.55418 0.73119 0.26518 1.00000
H17 H 0.73119 0.26518 0.55418 1.00000
H18 H 0.26881 0.76518 0.94582 1.00000
H19 H 0.76881 0.73482 0.05418 1.00000
H20 H 0.23119 0.23482 0.44582 1.00000
H21 H 0.76518 0.94582 0.26881 1.00000
H22 H 0.26518 0.55418 0.73119 1.00000
H23 H 0.23482 0.44582 0.23119 1.00000
H24 H 0.73482 0.05418 0.76881 1.00000
