TaH6Pb
Alexandria ALEXAlex-ID: agm076042860 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_3_spg12
TaH2 H6Pb Pb
2025-06-26 23:21:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076042860).
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 agm076042860
data_agm076042860
_cell_length_a 3.13477
_cell_length_b 6.28354
_cell_length_c 5.76814
_cell_angle_alpha 54.51290
_cell_angle_beta 74.24249
_cell_angle_gamma 75.52309
_cell_volume 88.41582
_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 0.93199 0.03249 0.10338 1.00000
H1 H 0.40801 0.85466 0.32961 1.00000
H2 H 0.74978 0.13024 0.36923 1.00000
H3 H 0.05970 0.18935 0.68965 1.00000
H4 H 0.98394 0.32095 0.71125 1.00000
H5 H 0.03546 0.69065 0.24004 1.00000
H6 H 0.37819 0.25603 0.98667 1.00000
Pb1 Pb 0.70293 0.77563 0.82017 1.00000
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