TaH8Au3
Alexandria ALEXAlex-ID: agm007736618 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_711_spg1
H6Au TaH2 Au
2025-05-27 08:55:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007736618).
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 agm007736618
data_agm007736618
_cell_length_a 4.73781
_cell_length_b 5.46946
_cell_length_c 5.77344
_cell_angle_alpha 98.05301
_cell_angle_beta 90.27661
_cell_angle_gamma 64.71661
_cell_volume 133.69015
_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 0.04747 0.98210 0.50045 1.00000
H1 H 0.75986 0.08474 0.24049 1.00000
H2 H 0.22102 0.66937 0.21660 1.00000
H3 H 0.19685 0.12338 0.25743 1.00000
H4 H 0.82427 0.13650 0.79134 1.00000
H5 H 0.65378 0.94165 0.54722 1.00000
H6 H 0.19145 0.18820 0.68606 1.00000
H7 H 0.23249 0.71262 0.70481 1.00000
H8 H 0.72483 0.30297 0.65787 1.00000
Au1 Au 0.06171 0.89308 0.99128 1.00000
Au2 Au 0.35584 0.35570 0.37168 1.00000
Au3 Au 0.73042 0.60968 0.53477 1.00000
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